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ID: ALA383797
Max Phase: Preclinical
Molecular Formula: C27H25ClN4O3
Molecular Weight: 488.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
Standard InChI: InChI=1S/C27H25ClN4O3/c1-4-35-22-7-5-6-21(15-22)32-24-14-19(10-13-23(24)31(3)26(32)33)27(34,25-16-29-17-30(25)2)18-8-11-20(28)12-9-18/h5-17,34H,4H2,1-3H3
Standard InChI Key: RNOCAMVNXBLKEZ-UHFFFAOYSA-N
Associated Targets(non-human)
Geranylgeranyl transferase type I 226 Activities
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: 488.98 | Molecular Weight (Monoisotopic): 488.1615 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 5.95 | CX LogP: 4.39 | CX LogD: 4.38 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.19 |
References
| 1. Li Q, Li T, Woods KW, Gu WZ, Cohen J, Stoll VS, Galicia T, Hutchins C, Frost D, Rosenberg SH, Sham HL.. (2005) Benzimidazolones and indoles as non-thiol farnesyltransferase inhibitors based on tipifarnib scaffold: synthesis and activity., 15 (11): [PMID:15911281] [10.1016/j.bmcl.2005.03.049] |
Source
Source(1):