ID: ALA24271
Chembl Id: CHEMBL24271
PubChem CID: 44459775
Max Phase: Preclinical
Molecular Formula: C30H21N3O
Molecular Weight: 439.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cncc1C(O)(C#Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
Standard InChI: InChI=1S/C30H21N3O/c1-33-21-32-20-29(33)30(34,17-16-22-8-3-2-4-9-22)25-15-14-24(19-31)28(18-25)27-13-7-11-23-10-5-6-12-26(23)27/h2-15,18,20-21,34H,1H3
Standard InChI Key: GTURWVWPNOUBNH-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 439.52 | Molecular Weight (Monoisotopic): 439.1685 | AlogP: 5.40 | #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: 5.49 | CX LogD: 5.48 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.78 |
| 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] |
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