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ID: ALA1580962
Max Phase: Preclinical
Molecular Formula: C16H17N3OS2
Molecular Weight: 331.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2sc3c(O)nc(S)nc3c2c2c1CCCC2
Standard InChI: InChI=1S/C16H17N3OS2/c1-7(2)11-9-6-4-3-5-8(9)10-12-13(22-15(10)17-11)14(20)19-16(21)18-12/h7H,3-6H2,1-2H3,(H2,18,19,20,21)
Standard InChI Key: LPSZYSLEMTUXMK-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 |
|---|
Properties
| Molecular Weight: 331.47 | Molecular Weight (Monoisotopic): 331.0813 | AlogP: 4.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 0.98 | CX LogP: 5.45 | CX LogD: 5.44 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
