ID: ALA33408
Chembl Id: CHEMBL33408
PubChem CID: 44280640
Max Phase: Preclinical
Molecular Formula: C13H7F3O3
Molecular Weight: 268.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc2cccc(C(=O)C(F)(F)F)c2c1
Standard InChI: InChI=1S/C13H7F3O3/c14-13(15,16)11(17)9-3-1-2-7-4-5-8(12(18)19)6-10(7)9/h1-6H,(H,18,19)
Standard InChI Key: ASJPCQMGGRJUPD-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: 268.19 | Molecular Weight (Monoisotopic): 268.0347 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.98 | CX Basic pKa: ┄ | CX LogP: 3.31 | CX LogD: 0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -0.50 |
| 1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL. (1997) Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2, 7 (11): [10.1016/S0960-894X(97)00246-1] |
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