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ID: ALA1700836
Max Phase: Preclinical
Molecular Formula: C15H10ClN3O
Molecular Weight: 283.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1
Standard InChI: InChI=1S/C15H10ClN3O/c16-13-5-3-11(4-6-13)8-12(9-17)15(20)19-14-2-1-7-18-10-14/h1-8,10H,(H,19,20)/b12-8+
Standard InChI Key: KIOPZTQYNSVELJ-XYOKQWHBSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 283.72 | Molecular Weight (Monoisotopic): 283.0512 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 4.36 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
