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SID49669782
ID: ALA1486196
Chembl Id: CHEMBL1486196
PubChem CID: 741948
Max Phase: Preclinical
Molecular Formula: C16H14N2O
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(C(=O)n2cnc3ccccc32)cc1C
Standard InChI: InChI=1S/C16H14N2O/c1-11-7-8-13(9-12(11)2)16(19)18-10-17-14-5-3-4-6-15(14)18/h3-10H,1-2H3
Standard InChI Key: QOVGDZNYVQVROH-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 |
|---|
Calculated Properties
| Molecular Weight: 250.30 | Molecular Weight (Monoisotopic): 250.1106 | AlogP: 3.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.54 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
