ID: ALA505991
Chembl Id: CHEMBL505991
PubChem CID: 44590391
Max Phase: Preclinical
Molecular Formula: C15H17N
Molecular Weight: 211.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccccc1-c1ccncc1
Standard InChI: InChI=1S/C15H17N/c1-15(2,3)14-7-5-4-6-13(14)12-8-10-16-11-9-12/h4-11H,1-3H3
Standard InChI Key: FNWLEBXRXATOOU-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: 211.31 | Molecular Weight (Monoisotopic): 211.1361 | AlogP: 4.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.06 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.69 | Np Likeness Score: -0.54 |
| 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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