ID: ALA2144634
Chembl Id: CHEMBL2144634
Cas Number: 25731-54-8
PubChem CID: 280496
Max Phase: Preclinical
Molecular Formula: C20H14N2O2
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2ccccc2c2ccccc2c(=O)n1Nc1ccccc1
Standard InChI: InChI=1S/C20H14N2O2/c23-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(24)22(19)21-14-8-2-1-3-9-14/h1-13,21H
Standard InChI Key: XMDPDSCCCGQQTE-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: 314.34 | Molecular Weight (Monoisotopic): 314.1055 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.61 |
| 1. PubChem BioAssay data set, |
Source(1):
