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SID24805849
ID: ALA1412560
Chembl Id: CHEMBL1412560
Cas Number: 304895-15-6
PubChem CID: 685884
Max Phase: Preclinical
Molecular Formula: C12H10Cl2N2OS
Molecular Weight: 301.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
Standard InChI: InChI=1S/C12H10Cl2N2OS/c1-7(17)16-12-15-6-10(18-12)5-8-4-9(13)2-3-11(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
Standard InChI Key: UDXIXURLORNTCF-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: 301.20 | Molecular Weight (Monoisotopic): 299.9891 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.09 | CX Basic pKa: 0.20 | CX LogP: 3.99 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.93 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
