ID: ALA2235121
Chembl Id: CHEMBL2235121
PubChem CID: 76322479
Max Phase: Preclinical
Molecular Formula: C9H12N2
Molecular Weight: 148.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C/C=N/N)c1
Standard InChI: InChI=1S/C9H12N2/c1-8-3-2-4-9(7-8)5-6-11-10/h2-4,6-7H,5,10H2,1H3/b11-6+
Standard InChI Key: WXWGRFOAODFWQB-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: 148.21 | Molecular Weight (Monoisotopic): 148.1000 | AlogP: 1.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.66 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.38 | Np Likeness Score: -0.58 |
| 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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