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SID24836763
ID: ALA1604196
Chembl Id: CHEMBL1604196
Cas Number: 23821-62-7
PubChem CID: 723168
Max Phase: Preclinical
Molecular Formula: C15H11NO2S2
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)Cc1sc(-c2ccccc2)nc1-c1cccs1
Standard InChI: InChI=1S/C15H11NO2S2/c17-13(18)9-12-14(11-7-4-8-19-11)16-15(20-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
Standard InChI Key: CDQHUGOFVVCKHQ-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: 301.39 | Molecular Weight (Monoisotopic): 301.0231 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.75 | CX Basic pKa: 1.01 | CX LogP: 4.24 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
