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ID: ALA1590579
Max Phase: Preclinical
Molecular Formula: C12H9F3N2O4
Molecular Weight: 188.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccnc2c(O)cccc12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C10H8N2O2.C2HF3O2/c11-10(14)7-4-5-12-9-6(7)2-1-3-8(9)13;3-2(4,5)1(6)7/h1-5,13H,(H2,11,14);(H,6,7)
Standard InChI Key: DRFHLYVKBRUXDY-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 188.19 | Molecular Weight (Monoisotopic): 188.0586 | AlogP: 1.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: 3.16 | CX LogP: 0.68 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: -0.36 |
References
| 1. PubChem BioAssay data set, |
