ID: ALA1803017
Chembl Id: CHEMBL1803017
Cas Number: 872604-33-6
PubChem CID: 11514833
Max Phase: Preclinical
Molecular Formula: C14H10F3N3O
Molecular Weight: 293.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)Nc1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12
Standard InChI: InChI=1S/C14H10F3N3O/c15-14(16,17)7-1-3-9-10-4-2-8(19-13(18)21)6-12(10)20-11(9)5-7/h1-6,20H,(H3,18,19,21)
Standard InChI Key: JWEBYTUDKRLSAX-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 293.25 | Molecular Weight (Monoisotopic): 293.0776 | AlogP: 3.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.91 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -1.24 |
| 1. Takeuchi T, Oishi S, Watanabe T, Ohno H, Sawada J, Matsuno K, Asai A, Asada N, Kitaura K, Fujii N.. (2011) Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors., 54 (13): [PMID:21599002] [10.1021/jm200448n] |
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