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SID47203517
ID: ALA1463019
Chembl Id: CHEMBL1463019
PubChem CID: 856018
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O
Molecular Weight: 282.73
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1cccc2ncccc12)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C16H11ClN2O/c17-12-8-6-11(7-9-12)16(20)19-15-5-1-4-14-13(15)3-2-10-18-14/h1-10H,(H,19,20)
Standard InChI Key: KIWDKFOFCLUXAX-UHFFFAOYSA-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: 282.73 | Molecular Weight (Monoisotopic): 282.0560 | AlogP: 4.14 | #Rotatable Bonds: 2 |
| 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: ┄ | CX Basic pKa: 4.25 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
