| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA382288
Max Phase: Preclinical
Molecular Formula: C26H20ClN5O2
Molecular Weight: 469.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
Standard InChI: InChI=1S/C26H20ClN5O2/c1-30-16-29-15-24(30)26(34,18-8-6-17(14-28)7-9-18)19-10-11-22-23(12-19)32(25(33)31(22)2)21-5-3-4-20(27)13-21/h3-13,15-16,34H,1-2H3
Standard InChI Key: LEDPJHJPZLJOPR-UHFFFAOYSA-N
Associated Targets(non-human)
Geranylgeranyl transferase type I 226 Activities
Protein farnesyltransferase 298 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 469.93 | Molecular Weight (Monoisotopic): 469.1306 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 5.95 | CX LogP: 4.04 | CX LogD: 4.03 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.30 |
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] |
| 2. Equbal T, Silakari O, Rambabu G, Ravikumar M.. (2007) Pharmacophore mapping of diverse classes of farnesyltransferase inhibitors., 17 (6): [PMID:17236767] [10.1016/j.bmcl.2006.12.087] |
Source
Source(1):