ID: ALA1381136
Chembl Id: CHEMBL1381136
PubChem CID: 398323
Max Phase: Preclinical
Molecular Formula: C14H9F3N2O
Molecular Weight: 278.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
Standard InChI: InChI=1S/C14H9F3N2O/c15-14(16,17)10-3-6-13-18-12(8-19(13)7-10)9-1-4-11(20)5-2-9/h1-8,20H
Standard InChI Key: RCUBJVBTFOLMQT-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 |
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| Molecular Weight: 278.23 | Molecular Weight (Monoisotopic): 278.0667 | AlogP: 3.73 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.48 | CX Basic pKa: 5.33 | CX LogP: 3.37 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -1.58 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
