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ID: ALA3086196
Max Phase: Preclinical
Molecular Formula: C8H12N2S2
Molecular Weight: 200.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCSC(=S)n1ccnc1
Standard InChI: InChI=1S/C8H12N2S2/c1-2-3-6-12-8(11)10-5-4-9-7-10/h4-5,7H,2-3,6H2,1H3
Standard InChI Key: DYCSWEPRFMSSDZ-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: 200.33 | Molecular Weight (Monoisotopic): 200.0442 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.13 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: -1.27 |
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] |
