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ID: ALA187809
Max Phase: Preclinical
Molecular Formula: C29H27N5O3S
Molecular Weight: 525.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
Standard InChI: InChI=1S/C29H27N5O3S/c1-3-37-28-6-4-5-25(14-28)29-13-24(16-31)11-12-26(29)19-34(38(2,35)36)20-27-17-32-21-33(27)18-23-9-7-22(15-30)8-10-23/h4-14,17,21H,3,18-20H2,1-2H3
Standard InChI Key: BMKLSRFMQGRZMC-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Geranylgeranyl transferase type I 851 Activities
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Protein farnesyl/geranylgeranyl transferase 143 Activities
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Associated Targets(non-human)
Protein farnesyltransferase 298 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 525.63 | Molecular Weight (Monoisotopic): 525.1835 | AlogP: 4.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 112.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.10 | CX LogP: 3.67 | CX LogD: 3.65 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.28 |
References
| 1. Lin NH, Wang L, Wang X, Wang GT, Cohen J, Gu WZ, Zhang H, Rosenberg SH, Sham HL.. (2004) Synthesis and biological evaluation of 1-benzyl-5-(3-biphenyl-2-yl-propyl)-1H-imidazole as novel farnesyltransferase inhibitor., 14 (20): [PMID:15380198] [10.1016/j.bmcl.2004.07.083] |
Source
Source(1):