ID: ALA5316228
Chembl Id: CHEMBL5316228
Max Phase: Preclinical
Molecular Formula: C16H12ClNOS
Molecular Weight: 301.80
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)cs1
Standard InChI: InChI=1S/C16H12ClNOS/c17-13-3-7-15(8-4-13)19-14-5-1-11(2-6-14)12-9-16(18)20-10-12/h1-10H,18H2
Standard InChI Key: SCHKAERVSAJKOY-UHFFFAOYSA-N
Alternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 301.80 | Molecular Weight (Monoisotopic): 301.0328 | AlogP: 5.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -0.83 |