ID: ALA373302
Chembl Id: CHEMBL373302
PubChem CID: 2823141
Max Phase: Preclinical
Molecular Formula: C12H8ClN3O2
Molecular Weight: 261.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cn(Cc2cccc(Cl)c2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H8ClN3O2/c13-10-3-1-2-8(4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
Standard InChI Key: UYEFXNGKYQXYMK-UHFFFAOYSA-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: 261.67 | Molecular Weight (Monoisotopic): 261.0305 | AlogP: 1.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.65 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.83 | CX Basic pKa: ┄ | CX LogP: 1.51 | CX LogD: 0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -1.96 |
| 1. Douguet D, Munier-Lehmann H, Labesse G, Pochet S.. (2005) LEA3D: a computer-aided ligand design for structure-based drug design., 48 (7): [PMID:15801836] [10.1021/jm0492296] |
| 2. (2008) Aryl, Pyrimidyl Compounds, Pharmaceutical Compositions Comprising them, Their Use as Antimicrobial Agents, |
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