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SID93577073
ID: ALA1732599
Chembl Id: CHEMBL1732599
Cas Number: 27049-45-2
PubChem CID: 256073
Max Phase: Preclinical
Molecular Formula: C13H11NO
Molecular Weight: 197.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Cc1ccccc1)c1ccccn1
Standard InChI: InChI=1S/C13H11NO/c15-13(12-8-4-5-9-14-12)10-11-6-2-1-3-7-11/h1-9H,10H2
Standard InChI Key: WTYYKZLGTHPLPZ-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: 197.24 | Molecular Weight (Monoisotopic): 197.0841 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.35 | CX Basic pKa: 2.66 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
