ID: ALA372904
Chembl Id: CHEMBL372904
PubChem CID: 44402792
Max Phase: Preclinical
Molecular Formula: C25H20ClN3O
Molecular Weight: 413.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cncc1C(O)(c1ccccc1)c1ccc2ccn(-c3cccc(Cl)c3)c2c1
Standard InChI: InChI=1S/C25H20ClN3O/c1-28-17-27-16-24(28)25(30,19-6-3-2-4-7-19)20-11-10-18-12-13-29(23(18)14-20)22-9-5-8-21(26)15-22/h2-17,30H,1H3
Standard InChI Key: YDTKMDKWRXTVCZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 413.91 | Molecular Weight (Monoisotopic): 413.1295 | AlogP: 5.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 5.95 | CX LogP: 5.25 | CX LogD: 5.24 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.09 |
| 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] |
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