BI-1950   

GtoPdb Ligand ID: 9719

Compound class: Synthetic organic
Comment: BI-1950 is a potent inhibitor of the LFA-1/ICAM-1 interaction. It is active in vitro and in vivo.
This ligand is one of the compounds available from Boehringer Ingelheim's opnMe molecular library.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 133.01
Molecular weight 645.15
XLogP 4.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1ccc(cc1)CC1(C)C(=O)N(c2n1c(cn2)C(=O)NC(C(=O)NC1(CC1)c1ccccn1)C)c1cc(Cl)c(c(c1)Cl)F
Isomeric SMILES N#Cc1ccc(cc1)C[C@]1(C)C(=O)N(c2n1c(cn2)C(=O)N[C@H](C(=O)NC1(CC1)c1ccccn1)C)c1cc(Cl)c(c(c1)Cl)F
InChI InChI=1S/C32H26Cl2FN7O3/c1-18(27(43)40-32(10-11-32)25-5-3-4-12-37-25)39-28(44)24-17-38-30-41(21-13-22(33)26(35)23(34)14-21)29(45)31(2,42(24)30)15-19-6-8-20(16-36)9-7-19/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43)/t18-,31+/m0/s1
InChI Key JZTTUZXIQIRVAB-FZEVHQGJSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-{[(3R)-3-[(4-cyanophenyl)methyl]-1-(3,5-dichloro-4-fluorophenyl)-3-methyl-2-oxo-1H,2H,3H-[1,3]diazolo[1,2-a]imidazol-5-yl]formamido}-N-[1-(pyridin-2-yl)cyclopropyl]propanamide
Database Links
GtoPdb PubChem SID 348353678
PubChem CID 58431184
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