N-[(2S)-2-{[3-chloro-4-(propan-2-yloxy)phenyl]formamido}-3-(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl}phenyl)propyl]-2-(dimethylamino)acetamide

• ChemBase ID: 313225
• Molecular Formular: C32H38ClN5O4
• Molecular Mass: 592.12822
• Monoisotopic Mass: 591.2612324
• SMILES: C(=O)(c1cc(c(cc1)OC(C)C)Cl)N[C@H](CNC(=O)CN(C)C)Cc1ccc(cc1)c1nc2c(cccn2c1)[C@H](C)O
• Canonical SMILES: CN(CC(=O)NC[C@@H](NC(=O)c1ccc(c(c1)Cl)OC(C)C)Cc1ccc(cc1)c1nc2n(c1)cccc2[C@@H](O)C)C
• InChI: InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1
• InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-{[3-chloro-4-(propan-2-yloxy)phenyl]formamido}-3-(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl}phenyl)propyl]-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-[(2S)-2-[(3-chloro-4-isopropoxyphenyl)formamido]-3-(4-{8-[(1S)-1-hydroxyethyl]imidazo[1,2-a]pyridin-2-yl}phenyl)propyl]-2-(dimethylamino)acetamide
• Synonyms: GSK923295

Database IDs

• CAS Number: 1088965-37-0

CALCULATED PROPERTIES

• Acid pKa: 14.174285
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5401384
• LogD (pH = 7.4): 3.3641698
• Log P: 3.7221859
• Molar Refractivity: 166.2062 cm^3
• Polarizability: 64.66696 Å^3
• Polar Surface Area: 108.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Kinesin

Product Information

• Salt Data: Free Base