ID: ALA25621
Chembl Id: CHEMBL25621
PubChem CID: 44274783
Max Phase: Preclinical
Molecular Formula: C26H20N4O
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1-c1cc(C(O)(c2ccc(C#N)cc2)c2cncn2C)ccc1C#N
Standard InChI: InChI=1S/C26H20N4O/c1-18-5-3-4-6-23(18)24-13-22(12-9-20(24)15-28)26(31,25-16-29-17-30(25)2)21-10-7-19(14-27)8-11-21/h3-13,16-17,31H,1-2H3
Standard InChI Key: KKJPSAVOCOHZGT-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: 404.47 | Molecular Weight (Monoisotopic): 404.1637 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.14 | CX Basic pKa: 5.95 | CX LogP: 4.54 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.91 |
| 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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