ID: ALA3356216
Chembl Id: CHEMBL3356216
PubChem CID: 136143698
Max Phase: Preclinical
Molecular Formula: C9H7ClN4O
Molecular Weight: 222.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(Cl)cc1/C=N/n1cnnc1
Standard InChI: InChI=1S/C9H7ClN4O/c10-8-1-2-9(15)7(3-8)4-13-14-5-11-12-6-14/h1-6,15H/b13-4+
Standard InChI Key: HFWTYWIOZCQUOE-YIXHJXPBSA-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: 222.63 | Molecular Weight (Monoisotopic): 222.0308 | AlogP: 1.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.19 | CX Basic pKa: 0.73 | CX LogP: 0.66 | CX LogD: 0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -1.62 |
| 1. Khan KM, Siddiqui S, Saleem M, Taha M, Saad SM, Perveen S, Choudhary MI.. (2014) Synthesis of triazole Schiff bases: novel inhibitors of nucleotide pyrophosphatase/phosphodiesterase-1., 22 (22): [PMID:25440732] [10.1016/j.bmc.2014.08.032] |
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