Bis[4-((2-(piperidin-1-yl)ethylthio)carbonothioyl)-1-piperazinylthiocarbonyl]disulfide

ID: ALA3794392

Chembl Id: CHEMBL3794392

PubChem CID: 77846676

Max Phase: Preclinical

Molecular Formula: C26H44N6S8

Molecular Weight: 697.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(SCCN1CCCCC1)N1CCN(C(=S)SSC(=S)N2CCN(C(=S)SCCN3CCCCC3)CC2)CC1

Standard InChI:  InChI=1S/C26H44N6S8/c33-23(37-21-19-27-7-3-1-4-8-27)29-11-15-31(16-12-29)25(35)39-40-26(36)32-17-13-30(14-18-32)24(34)38-22-20-28-9-5-2-6-10-28/h1-22H2

Standard InChI Key:  QPZKZQNAEQKALR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794392

   1-S-(2-piperidin-1-ylethyl) 4-S-[4-(2-piperidin-1-ylethylsulfanylcarbothioyl)piperazine-1-carbothioyl]sulfanyl piperazine-1,4-dicarbodithioate

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

Calculated Properties

Molecular Weight: 697.22

Molecular Weight (Monoisotopic): 696.1393

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 19.44

Molecular Species: BASE

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.94

CX LogP: 6.63

CX LogD: 4.10

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -0.57

References

1. Lal N, Jangir S, Bala V, Mandalapu D, Sarswat A, Kumar L, Jain A, Kumar L, Kushwaha B, Pandey AK, Krishna S, Rawat T, Shukla PK, Maikhuri JP, Siddiqi MI, Gupta G, Sharma VL..  (2016)  Role of disulfide linkage in action of bis(dialkylaminethiocarbonyl)disulfides as potent double-Edged microbicidal spermicide: Design, synthesis and biology.,  115  [PMID:27084496] [10.1016/j.ejmech.2016.03.012]

Source

Source(1):

• Scientific Literature