ID: ALA1333813
Chembl Id: CHEMBL1333813
Max Phase: Preclinical
Molecular Formula: C17H15N3O2
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1C(=O)/C(=N\Nc2ccccc2O)c2ccccc21
Standard InChI: InChI=1S/C17H15N3O2/c1-2-11-20-14-9-5-3-7-12(14)16(17(20)22)19-18-13-8-4-6-10-15(13)21/h2-10,18,21H,1,11H2/b19-16-
Standard InChI Key: AWQSKLYWVWEYKB-MNDPQUGUSA-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: 293.33 | Molecular Weight (Monoisotopic): 293.1164 | AlogP: 2.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.97 | CX Basic pKa: 1.33 | CX LogP: 3.36 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.04 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
