ID: ALA273987
Chembl Id: CHEMBL273987
PubChem CID: 44402761
Max Phase: Preclinical
Molecular Formula: C29H23N3O
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cncc1C(O)(c1ccccc1)c1ccc2ccn(-c3cccc4ccccc34)c2c1
Standard InChI: InChI=1S/C29H23N3O/c1-31-20-30-19-28(31)29(33,23-10-3-2-4-11-23)24-15-14-22-16-17-32(27(22)18-24)26-13-7-9-21-8-5-6-12-25(21)26/h2-20,33H,1H3
Standard InChI Key: ISMWSFRHVODFBY-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 429.52 | Molecular Weight (Monoisotopic): 429.1841 | AlogP: 5.80 | #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: 5.63 | CX LogD: 5.62 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.64 |
| 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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