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1-Isopropyl-5-(4-chlorophenyl)biguanide

HCID 4923
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
500-92-5
Standard SMILES
CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1
InChIKey
SSOLNOMRVKKSON-UHFFFAOYSA-N
Molecular formula
C11H16ClN5
Average molar mass
253.73 g/mol
Monoisotopic mass
253.1094232

Overview

Proguanil is a prophylactic antimalarial drug, which works by stopping the malaria parasite, Plasmodium falciparum and Plasmodium vivax, from reproducing once it is in the red blood cells. It does this by inhibiting the enzyme, dihydrofolate reductase, which is involved in the reproduction of the parasite.

Names & identifiers

Preferred name
1-Isopropyl-5-(4-chlorophenyl)biguanide
IUPAC
1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidine
English name
N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide
Molecular formula
C11H16ClN5
Molecular weight
253.73

Names & synonyms

1-Isopropyl-5-(4-chlorophenyl)biguanideMFCD00866201N1-(4-Chlorophenyl)-N5-isopropylbiguanide1-[amino-(4-chloroanilino)methylidene]-2-propan-2-ylguanidineProguanil?SCHEMBL45726SCHEMBL45727SCHEMBL45728GTPL9676orb1704795SCHEMBL16894670SCHEMBL17300525
Show more names
PROGUANILchlorguanidebigumalpaludrineProquanilAids008307Aids-008307chloroguanideChlorguanideClChlorguanide-D6Cl
AC2030s5927NCGC00016528-06SY047103DB-109846NS00006951diguanide, N^2-(4-chlorophenyl)-N-isopropyl-F822711

Database identifiers

CAS
500-92-5
PubChem CID
4923

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
88.8 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
1
Rotatable bonds
4
Heavy atoms
17
Formal charge
0
Complexity
292

Experimental & physicochemical properties

Drugs · 3 items

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

Pharmaceuticals -> Used in Switzerland

LogP · 2 items

1.8

2.53

Solubility2.86e-01 g/L
Human DrugsPharmaceuticals
Melting Point129 °C
Physical DescriptionSolid
Collision Cross Section · 2 items

160.05 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

161.3 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

Physicochemical properties

Melting point
129 ° · 129°
Boiling point
399.65 °C · 399.65°C (rough estimate)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

ATC CodeP01BB51
Protein BindingApproximately 75%
Pharmacodynamics · 1 item

Proguanil is a biguanide derivative that is converted to an active metabolite called cycloguanil. It exerts its antimalarial action by inhibiting parasitic dihydrofolate reductase enzyme. It has causal prophylactic and suppressive activity against <i>P. falciparum</i> and cures the acute infection. It is also effective in suppressing the clinical attacks of vivax malaria. However it is slower compared to 4-aminoquinolines.

Mechanism of Action · 1 item

Proguanil inhibits the dihydrofolate reductase of plasmodia and thereby blocks the biosynthesis of purines and pyrimidines, which are essential for DNA synthesis and cell multiplication. This leads to failure of nuclear division at the time of schizont formation in erythrocytes and liver.

Biological Half-LifeApproximately 20 hours
Metabolism/Metabolites · 1 item

Variably metabolized in the liver by cytochrome P450 isoenzymes to the active triazine metabolite, cycloguanil. This variable metabolism of proguanil may have profound clinical importance in poor metabolizers such as the Asian and African populations at risk for malaria infection. Prophylaxis with proguanil may not be effective in these persons because they may not achieve adequate therapeutic levels of the active compound, cycloguanil, even after multiple doses.

Absorption, Distribution and ExcretionRapidly and well absorbed in humans following oral doses ranging from 50 to 500 mg.
Cellular LocationsMembrane

Uses & manufacturing

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Density
1.2039 · 1.2039 (rough estimate)
refractive index
1.611 · 1.6110 (estimate)
storage temp.
-20 °C, · Store at -20°C, protect from light
solubility
2 mg/mL; · DMF: 2mg/mL; DMSO: 3mg/mL; DMSO:PBS (pH 7.2) (1:10): 0.09mg/mL; Ethanol: 1mg/mL
form
A solid
pka
11.15 · 11.15±0.10(Predicted)
color
White to off-white
FDA UNII
61 K3P7B2V · S61K3P7B2V
ATC code
1 BB01,P01BB51 · P01BB01,P01BB51
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302-H315-H319-H335
Precautionary statements
261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Use ClassificationPharmaceuticals
Applications · 2 items

DescriptionChloroguanide is active with respect to exoerythrocyte and erythrocyte forms of plasmodia. It is most beneficial for suppressive therapy. It is used for preventing malaria, and it should be started 2 weeks before entering a malarial zone and should be taken for 8 weeks. Synonyms of this drug are biguanide, bigunal, paludrine, proguanil, and others.

UsesProguanil is medicaments; used in preparation of pyrrolecarboxamide derivatives as anti-malarial agents.

Preparation methods

PreparationAvailable as proguanil hydrochloride: 100 mg hydrochloride equals 87 mg base. • Paludrine® (Zeneca). Tablets 100 mg.

Upstream & downstream products

Upstream raw materials

FormaldehydeHydrazinium hydroxide solution

Suppliers52 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西鼎创美捷化工有限公司15209235325; 15209235325 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
InvivoChem中国13549236410 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海辅欣医药科技有限公司021-50872116 13391048226 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
风咏生物(AbMole)021-10000000 13000000000 · [email protected]
BOC Sciences16314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
河北贞佳新材料有限公司0319-5925599 13315915972 · [email protected]
爱必信(上海)生物科技有限公司13761418683 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
山东鸿图生物科技有限公司15318761660 15966937598 · [email protected]
北京沃凯生物科技有限公司010-62971590 18548936886 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
上海陌孚医药科技有限公司4000862158 18117107507 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
TLC梯尔希(南京)药物研发有限公司18012923235 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
AFINE CHEMICALS LIMITED+86-571-85134551 +86-18958018566 · [email protected]
上海安毕达生物科技有限公司021-61629020 18201956406 · [email protected]
上海弘渠生物医药科技有限公司88888888888 · [email protected]
InvivoChem+1-708-310-1919 +1-13798911105 · [email protected]
北京索莱宝科技有限公司17801761073 18101056239 · [email protected]
Additional notes · 1 item

DefinitionChEBI: A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells.