ID: ALA2235135
Chembl Id: CHEMBL2235135
PubChem CID: 76308012
Max Phase: Preclinical
Molecular Formula: C8H9ClN2
Molecular Weight: 168.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N/N=C/Cc1ccccc1Cl
Standard InChI: InChI=1S/C8H9ClN2/c9-8-4-2-1-3-7(8)5-6-11-10/h1-4,6H,5,10H2/b11-6+
Standard InChI Key: ULSAQGDSYFTNGA-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: 168.63 | Molecular Weight (Monoisotopic): 168.0454 | AlogP: 1.83 | #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: 3.29 | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.41 | Np Likeness Score: -0.83 |
| 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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