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SID24831846
ID: ALA2004950
Chembl Id: CHEMBL2004950
PubChem CID: 5829177
Max Phase: Preclinical
Molecular Formula: C13H11ClN2OS
Molecular Weight: 278.76
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccs1
Standard InChI: InChI=1S/C13H11ClN2OS/c1-9(12-3-2-8-18-12)15-16-13(17)10-4-6-11(14)7-5-10/h2-8H,1H3,(H,16,17)/b15-9+
Standard InChI Key: POPRZOIJERZUQV-OQLLNIDSSA-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: 278.76 | Molecular Weight (Monoisotopic): 278.0281 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.36 | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
