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ID: ALA1455209
Max Phase: Preclinical
Molecular Formula: C13H13N5O2S2
Molecular Weight: 335.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1O
Standard InChI: InChI=1S/C13H13N5O2S2/c1-6-8(3)22-12(9(6)4-14)15-10(19)5-21-13-16-11(20)7(2)17-18-13/h5H2,1-3H3,(H,15,19)(H,16,18,20)
Standard InChI Key: DYGVQWXYQBBUKD-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: 335.41 | Molecular Weight (Monoisotopic): 335.0511 | AlogP: 2.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.79 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 1.99 | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -2.90 |
References
| 1. PubChem BioAssay data set, |
