The store will not work correctly when cookies are disabled.
SID81066136
ID: ALA1736521
Chembl Id: CHEMBL1736521
PubChem CID: 54691579
Max Phase: Preclinical
Molecular Formula: C12H10N4O3S3
Molecular Weight: 354.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1csc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)n1
Standard InChI: InChI=1S/C12H10N4O3S3/c1-5-3-20-11(13-5)15-8(19)4-21-12-16-10-9(22-12)6(17)2-7(18)14-10/h2-3H,4H2,1H3,(H,13,15,19)(H2,14,17,18)
Standard InChI Key: BAJPSYWIBVYNFB-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: 354.44 | Molecular Weight (Monoisotopic): 353.9915 | AlogP: 2.60 | #Rotatable Bonds: 4 |
Polar Surface Area: 108.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.80 | CX Basic pKa: ┄ | CX LogP: 2.60 | CX LogD: 2.45 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -2.57 |
References
1. PubChem BioAssay data set, |