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SID14721865
ID: ALA1565378
Chembl Id: CHEMBL1565378
PubChem CID: 3220527
Max Phase: Preclinical
Molecular Formula: C13H16N4O2S3
Molecular Weight: 356.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCC(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
Standard InChI: InChI=1S/C13H16N4O2S3/c1-2-4-10(18)15-12-16-17-13(22-12)21-8-11(19)14-7-9-5-3-6-20-9/h3,5-6H,2,4,7-8H2,1H3,(H,14,19)(H,15,16,18)
Standard InChI Key: PKHIVMHGXYJLEV-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: 356.50 | Molecular Weight (Monoisotopic): 356.0435 | AlogP: 2.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.94 | CX Basic pKa: ┄ | CX LogP: 2.35 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: -3.35 |
References
| 1. PubChem BioAssay data set, |
