ID: ALA2235122
Chembl Id: CHEMBL2235122
PubChem CID: 76315170
Max Phase: Preclinical
Molecular Formula: C9H12N2O
Molecular Weight: 164.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C/C=N/N)c1
Standard InChI: InChI=1S/C9H12N2O/c1-12-9-4-2-3-8(7-9)5-6-11-10/h2-4,6-7H,5,10H2,1H3/b11-6+
Standard InChI Key: BQESSKUSAHMRRY-IZZDOVSWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 164.21 | Molecular Weight (Monoisotopic): 164.0950 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.03 | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.41 | Np Likeness Score: -0.34 |
| 1. Bansal SK, Sinha BN, Khosa RL, Olson AJ. (2011) Novel GABA-AT inhibitors: QSAR and docking based virtual screening of phenyl substituted -phenyl ethylidene hydrazine analogues, 20 (9): [10.1007/s00044-010-9390-6] |
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