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ID: ALA3086198
Max Phase: Preclinical
Molecular Formula: C20H36N2S2
Molecular Weight: 368.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCSC(=S)n1ccnc1
Standard InChI: InChI=1S/C20H36N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)22-17-16-21-19-22/h16-17,19H,2-15,18H2,1H3
Standard InChI Key: MNPVMERXQZEGAY-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: 368.66 | Molecular Weight (Monoisotopic): 368.2320 | AlogP: 7.23 | #Rotatable Bonds: 15 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.13 | CX LogP: 7.99 | CX LogD: 7.99 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.24 | Np Likeness Score: -0.53 |
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] |
