ID: ALA1548822
Chembl Id: CHEMBL1548822
PubChem CID: 1331611
Max Phase: Preclinical
Molecular Formula: C24H14F3N3O3
Molecular Weight: 449.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C24H14F3N3O3/c25-24(26,27)15-4-1-5-16(13-15)28-23(31)14-8-9-17-18(12-14)30-22(20-7-3-11-33-20)21(29-17)19-6-2-10-32-19/h1-13H,(H,28,31)
Standard InChI Key: UMGISNJCVZPSLJ-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: 449.39 | Molecular Weight (Monoisotopic): 449.0987 | AlogP: 6.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.53 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
