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ID: ALA3214073
Max Phase: Preclinical
Molecular Formula: C14H14ClN3O
Molecular Weight: 275.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cccc1CC(=O)N/N=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H14ClN3O/c1-18-8-2-3-13(18)9-14(19)17-16-10-11-4-6-12(15)7-5-11/h2-8,10H,9H2,1H3,(H,17,19)/b16-10+
Standard InChI Key: OPMKXVIMCFRXLX-MHWRWJLKSA-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: 275.74 | Molecular Weight (Monoisotopic): 275.0825 | AlogP: 2.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 1.59 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.23 |
References
| 1. PubChem BioAssay data set, |
