4-{4-[2-(benzo[d]thiazol-2-ylthio)ethyl]piperazin-1-yl}-5H-1,2,3-dithiazol-5-one

ID: ALA4866456

Chembl Id: CHEMBL4866456

PubChem CID: 164620134

Max Phase: Preclinical

Molecular Formula: C15H16N4OS4

Molecular Weight: 396.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1ssnc1N1CCN(CCSc2nc3ccccc3s2)CC1

Standard InChI:  InChI=1S/C15H16N4OS4/c20-14-13(17-24-23-14)19-7-5-18(6-8-19)9-10-21-15-16-11-3-1-2-4-12(11)22-15/h1-4H,5-10H2

Standard InChI Key:  QTCSGEGZFJRDRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4866456

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 396.59

Molecular Weight (Monoisotopic): 396.0207

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.19

CX LogP: 3.78

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -2.20

References

1. Maffuid KA, Koyioni M, Torrice CD, Murphy WA, Mewada HK, Koutentis PA, Crona DJ, Asquith CRM..  (2021)  Design and evaluation of 1,2,3-dithiazoles and fused 1,2,4-dithiazines as anti-cancer agents.,  43  [PMID:33951490] [10.1016/j.bmcl.2021.128078]

Source

Source(1):

• Scientific Literature