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ID: ALA1312740
Max Phase: Preclinical
Molecular Formula: C16H23N3O3S2
Molecular Weight: 369.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2
Standard InChI: InChI=1S/C16H23N3O3S2/c1-22-9-8-19-15(21)14-12(5-10-23-14)17-16(19)24-11-13(20)18-6-3-2-4-7-18/h2-11H2,1H3
Standard InChI Key: XBPDSBUCJYKVDO-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: 369.51 | Molecular Weight (Monoisotopic): 369.1181 | AlogP: 1.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -2.38 |
References
| 1. PubChem BioAssay data set, |
