ID: ALA3344473
Chembl Id: CHEMBL3344473
Cas Number: 440124-96-9
PubChem CID: 71587736
Max Phase: Preclinical
Molecular Formula: C14H11ClF3NO2
Molecular Weight: 317.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O1
Standard InChI: InChI=1S/C14H11ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H,19,20)/b6-5+/t13-/m0/s1
Standard InChI Key: TWWHVRKXRMMRPN-GFUIURDCSA-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: 317.69 | Molecular Weight (Monoisotopic): 317.0430 | AlogP: 4.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.59 | CX Basic pKa: ┄ | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 0.10 |
| 1. Cox PM, Bumpus NN.. (2014) Structure-Activity Studies Reveal the Oxazinone Ring Is a Determinant of Cytochrome P450 2B6 Activity Toward Efavirenz., 5 (10): [PMID:25309681] [10.1021/ml500297n] |
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