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SID864050
ID: ALA1548217
Chembl Id: CHEMBL1548217
PubChem CID: 665301
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O3
Molecular Weight: 405.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1
Standard InChI: InChI=1S/C22H16ClN3O3/c1-28-17-6-4-5-16(13-17)24-21(27)18-7-2-3-8-19(18)22-25-20(26-29-22)14-9-11-15(23)12-10-14/h2-13H,1H3,(H,24,27)
Standard InChI Key: SCGOBCXUGXEJRA-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: 405.84 | Molecular Weight (Monoisotopic): 405.0880 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
