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SID93577443
ID: ALA1709846
Chembl Id: CHEMBL1709846
PubChem CID: 275253
Max Phase: Preclinical
Molecular Formula: C8H5ClN2OS3
Molecular Weight: 276.80
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1CSC(=S)N1N=Cc1ccc(Cl)s1
Standard InChI: InChI=1S/C8H5ClN2OS3/c9-6-2-1-5(15-6)3-10-11-7(12)4-14-8(11)13/h1-3H,4H2
Standard InChI Key: QUKKUCBDZCSTAS-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: 276.80 | Molecular Weight (Monoisotopic): 275.9253 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.86 | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: -2.42 |
References
| 1. PubChem BioAssay data set, |
