ID: ALA1097571
Max Phase: Preclinical
Molecular Formula: C11H23NS3
Molecular Weight: 265.51
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Diethylcarbamo(dithioperoxo)thioate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCSSC(=S)N(CC)CC
Standard InChI: InChI=1S/C11H23NS3/c1-4-7-8-9-10-14-15-11(13)12(5-2)6-3/h4-10H2,1-3H3
Standard InChI Key: JMAKJOJFVMKPEI-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 265.51 | Molecular Weight (Monoisotopic): 265.0993 | AlogP: 4.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 3.24 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.36 | Np Likeness Score: -0.65 |
| 1. Brahemi G, Kona FR, Fiasella A, Buac D, Soukupová J, Brancale A, Burger AM, Westwell AD.. (2010) Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast cancer., 53 (7): [PMID:20222671] [10.1021/jm901757t] |
| 2. Sheppard JG, Frazier KR, Saralkar P, Hossain MF, Geldenhuys WJ, Long TE.. (2018) Disulfiram-based disulfides as narrow-spectrum antibacterial agents., 28 (8): [PMID:29571571] [10.1016/j.bmcl.2018.03.023] |
Source(1):
