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ID: ALA23578
Chembl Id: CHEMBL23578
PubChem CID: 9956928
Max Phase: Preclinical
Molecular Formula: C27H16Cl2N4O
Molecular Weight: 483.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C27H16Cl2N4O/c1-33-17-32-16-26(33)27(34,22-6-3-18(14-30)4-7-22)9-8-20-5-2-19(15-31)10-25(20)21-11-23(28)13-24(29)12-21/h2-7,10-13,16-17,34H,1H3
Standard InChI Key: PUBWKJYHDRHOJR-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: 483.36 | Molecular Weight (Monoisotopic): 482.0701 | AlogP: 5.42 | #Rotatable Bonds: 3 |
Polar Surface Area: 85.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 11.19 | CX Basic pKa: 5.87 | CX LogP: 5.57 | CX LogD: 5.56 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.92 |
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):