ID: ALA1446668
Chembl Id: CHEMBL1446668
PubChem CID: 1329592
Max Phase: Preclinical
Molecular Formula: C24H17N3O3
Molecular Weight: 395.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C24H17N3O3/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)
Standard InChI Key: FACXETSZKJMRGO-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: 395.42 | Molecular Weight (Monoisotopic): 395.1270 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| 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: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.23 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
