(Z)-N-(4-(4-(2-thiocyanatoethyl)piperazin-1-yl)-5H-1,2,3-dithiazol-5-ylidene)aniline

ID: ALA4872068

Chembl Id: CHEMBL4872068

PubChem CID: 164624317

Max Phase: Preclinical

Molecular Formula: C15H17N5S3

Molecular Weight: 363.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CSCCN1CCN(c2nss/c2=N\c2ccccc2)CC1

Standard InChI:  InChI=1S/C15H17N5S3/c16-12-21-11-10-19-6-8-20(9-7-19)14-15(22-23-18-14)17-13-4-2-1-3-5-13/h1-5H,6-11H2/b17-15-

Standard InChI Key:  BIBAYFIXKQRFRO-ICFOKQHNSA-N

Alternative Forms

1. Parent:

   

   ALA4872068

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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: 363.54

Molecular Weight (Monoisotopic): 363.0646

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 55.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.58

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -1.48

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