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ID: ALA3086207
Max Phase: Preclinical
Molecular Formula: C6H7N3S2
Molecular Weight: 185.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCSC(=S)n1cncn1
Standard InChI: InChI=1S/C6H7N3S2/c1-2-3-11-6(10)9-5-7-4-8-9/h2,4-5H,1,3H2
Standard InChI Key: CYYSSXQQUWAXTO-UHFFFAOYSA-N
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: 185.28 | Molecular Weight (Monoisotopic): 185.0081 | AlogP: 1.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.80 | CX LogD: 1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.51 | Np Likeness Score: -1.47 |
References
| 1. Kumar L, Lal N, Kumar V, Sarswat A, Jangir S, Bala V, Kumar L, Kushwaha B, Pandey AK, Siddiqi MI, Shukla PK, Maikhuri JP, Gupta G, Sharma VL.. (2013) Azole-carbodithioate hybrids as vaginal anti-Candida contraceptive agents: design, synthesis and docking studies., 70 [PMID:24140949] [10.1016/j.ejmech.2013.09.007] |
