ID: ALA1701979
Chembl Id: CHEMBL1701979
PubChem CID: 49843053
Max Phase: Preclinical
Molecular Formula: C19H14ClNOS
Molecular Weight: 339.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Sc2ccccc2)cc1)c1ccccc1Cl
Standard InChI: InChI=1S/C19H14ClNOS/c20-18-9-5-4-8-17(18)19(22)21-14-10-12-16(13-11-14)23-15-6-2-1-3-7-15/h1-13H,(H,21,22)
Standard InChI Key: ZUBHEXWTPWLFDJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 339.85 | Molecular Weight (Monoisotopic): 339.0485 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.66 |
| 1. PubChem BioAssay data set, |
Source(1):
