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ID: ALA24554
Chembl Id: CHEMBL24554
PubChem CID: 44459847
Max Phase: Preclinical
Molecular Formula: C32H21N3O
Molecular Weight: 463.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#Cc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1
Standard InChI: InChI=1S/C32H21N3O/c1-3-23-11-13-24(14-12-23)17-18-32(36,31-21-34-22-35(31)2)27-16-15-26(20-33)30(19-27)29-10-6-8-25-7-4-5-9-28(25)29/h1,4-16,19,21-22,36H,2H3
Standard InChI Key: OAEIWTGUZXTPAT-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 463.54 | Molecular Weight (Monoisotopic): 463.1685 | AlogP: 5.38 | #Rotatable Bonds: 3 |
Polar Surface Area: 61.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 11.18 | CX Basic pKa: 5.87 | CX LogP: 5.64 | CX LogD: 5.63 |
Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -0.81 |
1. Lin NH, Wang L, Cohen J, Gu WZ, Frost D, Zhang H, Rosenberg S, Sham H.. (2003) Synthesis and biological evaluation of 4-[3-biphenyl-2-yl-1-hydroxy-1-(3-methyl-3H-imidazol-4-yl)-prop-2-ynyl]-1-yl-benzonitrile as novel farnesyltransferase inhibitor., 13 (7): [PMID:12657267] [10.1016/s0960-894x(03)00122-7] |
Source(1):