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ID: ALA1600837
Max Phase: Preclinical
Molecular Formula: C17H15N5OS2
Molecular Weight: 369.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1cccs1
Standard InChI: InChI=1S/C17H15N5OS2/c1-2-22-16(13-9-6-10-24-13)19-20-17(22)25-11-14-18-15(21-23-14)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
Standard InChI Key: ZYPUWMYTQJWENU-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: 369.48 | Molecular Weight (Monoisotopic): 369.0718 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.82 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: -3.16 |
References
| 1. PubChem BioAssay data set, |
