Basic information
- CAS
101001-34-7- Standard SMILES
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1- InChIKey
ISCHOARKJADAKJ-UHFFFAOYSA-N- Molecular formula
- C25H24N2O4S
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.14567842
Overview
Pamicogrel is a small molecule drug. Pamicogrel has a monoisotopic molecular weight of 448.15 Da.
Names & identifiers
- Preferred name
- Pamicogrel
- IUPAC
- ethyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate
- English name
- KB 3022
- Molecular formula
- C25H24N2O4S
- Molecular weight
- 448.53
Names & synonyms
Pamicogrel101001-34-7KB3022DTXSID4048804398FD8EDALKBT3022DTXCID1028730pamicogrelumRefChem:1094297KBT-3022Pamicogrel [INN]Ethyl 2-(2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)-1H-pyrrol-1-yl)acetate
Show more names
KB3022 (KBT3022Pamicogrel, 10 mM in DMSOethyl 2-[4,5-bis(4-methoxyphenyl)thiazol-2-yl]-pyrrole-1-acetateCyclooxygenase,KBT-3022,Pamicogrel,Inhibitor,inhibit,KBT 3022,COX2-[4,5-Bis(4-methoxyphenyl)thiazol-2-yl]-1H-pyrrole-1-acetic acid ethyl ester1H-Pyrrole-1-acetic acid, 2-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-, ethyl ester
KB 3022KB-3022ethyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetateMFCD008661721H-Pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, ethyl esterNCGC00182996-01Ethyl 2-(4,5-bis(4-methoxyphenyl)thiazol-2-yl)-pyrrole-1-acetateEthyl 2-(4,5-bis(p-methoxyphenyl)-2-thiazolyl)pyrrole-1-acetate
Database identifiers
- CAS
101001-34-7
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 592
Physicochemical properties
- Melting point
- 132.5 · 132.5-135.5°
- Boiling point
- 600.3 · 600.3±65.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 · DMF:10.0(Max Conc. mg/mL);22.0(Max Conc. mM)DMF:PBS (pH 7.2) (1:1):0.5(Max Conc. mg/mL);1.1(Max Conc. mM)DMSO:5.0(Max Conc. mg/mL);11.0(Max Conc. mM)
- form
- A crystalline solid
- pka
- 2.68 · 2.68±0.10(Predicted)
- color
- Off-white to pink
- FDA UNII
- 398 FD8EDAL · 398FD8EDAL
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
- Toxicity
- 50 orally · LD50 orally in male mice: >3000 mg/kg (Yoshino)
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
- Toxicity
- LD50 orally in male mice: >3000 mg/kg (Yoshino)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
UsesPamicogrel (KBT3022) is a cyclooxygenase (COX) inhibitor.
Suppliers30 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海楼岚生物科技有限公司021-52996696，15000506266 15000506266
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
北京瑞达恒辉科技发展有限公司
Related reactions
1 records
Compound notes
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