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SID843923
ID: ALA1463793
Chembl Id: CHEMBL1463793
PubChem CID: 646231
Max Phase: Preclinical
Molecular Formula: C14H11N5O2S3
Molecular Weight: 377.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12
Standard InChI: InChI=1S/C14H11N5O2S3/c1-7-3-5-9-12(17-22-15-9)11(7)19-24(20,21)14-8(2)4-6-10-13(14)18-23-16-10/h3-6,19H,1-2H3
Standard InChI Key: RSXNXNSKUVXQJB-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: 377.48 | Molecular Weight (Monoisotopic): 377.0075 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.73 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.98 | CX Basic pKa: ┄ | CX LogP: 3.78 | CX LogD: 2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
