ID: ALA472457
Chembl Id: CHEMBL472457
Cas Number: 192699-51-7
PubChem CID: 20100158
Max Phase: Preclinical
Molecular Formula: C17H17N
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1
Standard InChI: InChI=1S/C17H17N/c1-17(2,3)16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h4-11H,1-3H3
Standard InChI Key: HHOGBTJTEXAETC-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: 235.33 | Molecular Weight (Monoisotopic): 235.1361 | AlogP: 4.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.79 | Molecular Species: ┄ | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -1.11 |
| 1. Matsuno K, Sawada J, Sugimoto M, Ogo N, Asai A.. (2009) Bis(hetero)aryl derivatives as unique kinesin spindle protein inhibitors., 19 (4): [PMID:19167222] [10.1016/j.bmcl.2009.01.018] |
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