ID: ALA469517
Chembl Id: CHEMBL469517
PubChem CID: 44590392
Max Phase: Preclinical
Molecular Formula: C13H8F4O
Molecular Weight: 256.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
Standard InChI: InChI=1S/C13H8F4O/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(18)5-2-8/h1-7,18H
Standard InChI Key: CBQJPHRDVUSNID-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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| Molecular Weight: 256.20 | Molecular Weight (Monoisotopic): 256.0511 | AlogP: 4.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.84 | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -0.49 |
| 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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