2-{2-[4-(5-thioxo-5H-1,2,3-dithiazol-4-yl)piperazin-1-yl]ethyl}isoindoline-1,3-dione

ID: ALA4864075

Chembl Id: CHEMBL4864075

PubChem CID: 164622653

Max Phase: Preclinical

Molecular Formula: C16H16N4O2S3

Molecular Weight: 392.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CCN1CCN(c2nssc2=S)CC1

Standard InChI:  InChI=1S/C16H16N4O2S3/c21-14-11-3-1-2-4-12(11)15(22)20(14)10-7-18-5-8-19(9-6-18)13-16(23)24-25-17-13/h1-4H,5-10H2

Standard InChI Key:  KTMKDWHFFOKEQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4864075

   ---

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: 392.53

Molecular Weight (Monoisotopic): 392.0435

AlogP: 2.35

#Rotatable Bonds: 4

Polar Surface Area: 56.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.94

CX LogP: 2.42

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.43

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