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SID47200678
ID: ALA1351399
Chembl Id: CHEMBL1351399
Cas Number: 349433-39-2
PubChem CID: 676085
Max Phase: Preclinical
Molecular Formula: C14H11ClN2O
Molecular Weight: 258.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccccc1Cl)Nc1cccnc1
Standard InChI: InChI=1S/C14H11ClN2O/c15-13-6-2-1-4-11(13)7-8-14(18)17-12-5-3-9-16-10-12/h1-10H,(H,17,18)/b8-7+
Standard InChI Key: HCANACRHIQEWQF-BQYQJAHWSA-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 |
|---|
Calculated Properties
| Molecular Weight: 258.71 | Molecular Weight (Monoisotopic): 258.0560 | AlogP: 3.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.72 | CX Basic pKa: 4.37 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
