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Secnidazole

HCID 71815
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
3366-95-8
Standard SMILES
Cc1ncc([N+](=O)[O-])n1CC(C)O
InChIKey
KPQZUUQMTUIKBP-UHFFFAOYSA-N
Molecular formula
C7H11N3O3
Average molar mass
185.18 g/mol
Monoisotopic mass
185.08004122

Overview

Secnidazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It is a drug used for the treatment of trichomoniasis caused by Trichomonas vaginalis. It has a role as an antibacterial agent, an antiprotozoal drug and an epitope. It is a member of imidazoles, a secondary alcohol and a C-nitro compound.

Names & identifiers

Preferred name
Secnidazole
IUPAC
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
English name
alpha,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol
Molecular formula
C7H11N3O3
Molecular weight
185.18

Names & synonyms

Secnidazole3366-95-8SecnidazolFlagentyl1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-olSecnidazolumSolosecSecnidal1-(2-methyl-5-nitroimidazol-1-yl)propan-2-olSYM-1219RP 14539Secnidazole anhydrous
Show more names
PM 185184SycnidazoleSecnidazole APISecnidazole >α,2-DiMethyl-5-nitro-C16931100 Secnidazole
PM-185184DTXSID3045934Ornidazole metabolite m4RP-14539NSC-759812CHEBI:140628R3459K699KDTXCID1025934

Database identifiers

CAS
3366-95-8
PubChem CID
71815
DTXSID
DTXSID3045934
ChEMBL
CHEMBL498847
ChEBI
CHEBI:140628
UNII
R3459K699K
EC Number
222-134-0
Nikkaji
J7.723B

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
83.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
13
Formal charge
0
Complexity
194

Experimental & physicochemical properties

LogP0.15
Solubility>27.8 [ug/mL] (The mean of the results at pH 7.4)
Human Drugs · 3 items

Breast Feeding; Lactation; Anti-Infective Agents; Antiprotozoal Agents; Nitroimidazoles

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Collision Cross Section · 3 items

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

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

138.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]

Physicochemical properties

Melting point
76 °C · 76°C
Boiling point
396.1 · 396.1±22.0 °C(Predicted)
Density
1.39 · 1.39±0.1 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
solubility
Chloroform (Sparingly), Methanol (Sparingly)

Safety & regulation

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

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 22.2% (2 of 9) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Toxicology

Hepatotoxicity · 1 item

Secnidazole is typically given as a single oral dose and, in follow up, de novo serum enzyme elevations occur rarely, overall rates being less than 0.5% of participants. In prelicensure studies, there were no reported cases of clinically apparent liver injury. Furthermore, despite considerable use worldwide, secnidazole has not been linked convincingly to instances of clinically apparent liver injury with jaundice.

Drug Induced Liver Injury · 6 items

Drug Induced Liver Injury Rank (DILIrank 2.0)

Secnidazole

Ambiguous-DILI-concern

7

Adverse reactions

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

Safety data

Chemistry & industry

Pharmacology

ATC Code · 2 items

P01AB07

P - Antiparasitic products, insecticides and repellents

Protein BindingThe plasma protein binding of secnidazole is less than 5%.
Pharmacodynamics · 1 item

Secnidazole is a broad-spectrum nitroimidazole antimicrobial drug. It is selective against many anaerobic Gram-positive and Gram-negative bacteria and protozoa. According to _in vitro_ studies, secnidazole mediates antibacterial effects against _Bacteroides fragilis_, _Trichomonas vaginalis_, _Entamoeba histolytica_, and _Giardia lamblia_. Secnidazole may prolong the QTc interval, but not to a clinically significant extent.

Mechanism of Action · 1 item

Like other 5-nitroimidazole antimicrobials, the antimicrobial and antiprotozoal activity of secnidazole is accounted for by the nitro group in the imidazole ring. Upon entering the target pathogen, the nitro group of secnidazole is reduced by bacterial or parasitic nitroreductase enzymes, producing radical anions and reactive intermediates. Radical anions and reactive intermediates cause the depletion of thiols, DNA helix damage, disruption of bacterial or parasitic protein synthesis and replication, and ultimately, cell death of susceptible isolates of Gram positive bacteria, Gram negative bacteria and _T. vaginalis_.

Biological Half-LifeThe plasma elimination half-life for secnidazole is approximately 17 hours.
Metabolism/Metabolites · 1 item

The metabolism of secnidazole has not been fully characterized. According to _in vitro_ studies, secnidazole is metabolized by hepatic CYP450 enzymes, with less than or equal to 1% of the parent drug converted to metabolites. Secnidazole was found to be metabolized by CYP3A4 and CYP3A5 but to a limited extent. Secnidazole most likely undergoes oxidation. A hydroxymethyl metabolite and glucuronide conjugates of secnidazole have been detected in urine.

FDA Pharmacological Classification · 6 items

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
pka
14.5 · 14.50±0.20(Predicted)
form
Solid
color
White to Light Yellow
Water Solubility
2 O: · H2O: 2mg/mL, clear (warmed)
λmax
319 nm · 319nm(H2O)(lit.)
Merck
14 · 14,8419
InChI
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3
InChIKey
KPQZUUQMTUIKBP-UHFFFAOYSA-N
SMILES
C(N1C(=NC=C1N(=O)=O)C)C(O)C
CAS DataBase Reference
3366 · 3366-95-8(CAS DataBase Reference)
FDA UNII
3459 K699K · R3459K699K
ATC code
1 AB07 · P01AB07
UNSPSC Code
12352200 · 12352200
NACRES
77 · NA.77
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302
Precautionary statements
280 · P280-P305+P351+P338
WGK Germany
3 · WGK 3
HS Code
2933.29 · 2933.29.2000
Storage Class
13 · 13 - Non Combustible Solids
wgk
WGK 3
hs_code
2933.29.2000
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
13 - Non Combustible Solids
Hazard statements
H302
Precautionary statements
P280-P305+P351+P338

R3459K699K

SECNIDAZOLE

Established Pharmacologic Class [EPC] - Nitroimidazole Antimicrobial

Chemical Structure [CS] - Nitroimidazoles

Secnidazole is a Nitroimidazole Antimicrobial.

SECNIDAZOLE

MeSH Pharmacological ClassificationSubstances that are destructive to protozoans.
Absorption, Distribution and Excretion · 4 items

Secnidazole is rapidly and completely absorbed after oral administration. Following administration of a single oral dose of 2 g in healthy adult female subjects, the mean (SD) Cmax was 45.4 (7.64) mcg/mL and mean (SD) systemic exposure (AUC0-inf) was 1331.6 (230.16) mcg x hr/mL. Tmax ranged from three to four hours. Food has negligible effects on drug absorption and systemic exposure.

Following oral administration of a 2 g oral dose of secnidazole, approximately 15% of the drug was excreted as unchanged secnidazole in the urine.

The apparent volume of distribution of secnidazole is approximately 42 L.

The total body clearance of secnidazole is approximately 25 mL/min. The renal clearance is approximately 3.9 mL/min.

Applications

Usesantiameobic, antitrichomonas

UsesAnalog of Metronidazole. Antiamebic. Antiprotozoal (Trichomonas).

Upstream & downstream products

Upstream raw materials

1-Bromo-2-propanol2-Methyl-4-nitroimidazoleAcetonePotassium carbonate
Additional notes · 1 item

DefinitionChEBI: Secnidazole is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It has a role as an epitope. It is a C-nitro compound, a member of imidazoles and a secondary alcohol.