carotegrast methyl   Click here for help

GtoPdb Ligand ID: 10510

Synonyms: AJM-300 | AJM300
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Carotegrast methyl (AJM300) is an orally administered esterified prodrug α4 integrin inhibitor/antagonist that was developed by EA Pharma for anti-inflammatory potential [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 102.12
Molecular weight 568.13
XLogP 6.44
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C(NC(=O)c1c(Cl)cccc1Cl)Cc1ccc(cc1)n1c(=O)c2cc(ccc2n(c1=O)C)N(C)C
Isomeric SMILES COC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc(cc1)n1c(=O)c2cc(ccc2n(c1=O)C)N(C)C
InChI InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1
InChI Key MMHHPKCJJIFLBQ-QFIPXVFZSA-N
Classification Click here for help
Compound class Synthetic organic
Is prodrug? Yes
Active form carotegrast
International Nonproprietary Names Click here for help
INN number INN
9224 carotegrast
Synonyms Click here for help
AJM-300 | AJM300
Database Links Click here for help
CAS Registry No. 401905-67-7 (source: PubChem)
GtoPdb PubChem SID 387065592
PubChem CID 9872780
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