ID: ALA282349
Chembl Id: CHEMBL282349
PubChem CID: 44274804
Max Phase: Preclinical
Molecular Formula: C28H20N4O
Molecular Weight: 428.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1-c1cc(C(O)(C#Cc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
Standard InChI: InChI=1S/C28H20N4O/c1-20-5-3-4-6-25(20)26-15-24(12-11-23(26)17-30)28(33,27-18-31-19-32(27)2)14-13-21-7-9-22(16-29)10-8-21/h3-12,15,18-19,33H,1-2H3
Standard InChI Key: DUORQQSLNAGSSQ-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: 428.50 | Molecular Weight (Monoisotopic): 428.1637 | AlogP: 4.43 | #Rotatable Bonds: 3 |
| 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: 11.18 | CX Basic pKa: 5.87 | CX LogP: 4.87 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.49 | 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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