4-(4-(2-(methyl(phenyl)amino)ethyl)piperazin-1-yl)-5H-1,2,3-dithiazol-5-one

ID: ALA4867210

Chembl Id: CHEMBL4867210

PubChem CID: 164619291

Max Phase: Preclinical

Molecular Formula: C15H20N4OS2

Molecular Weight: 336.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCN1CCN(c2nssc2=O)CC1)c1ccccc1

Standard InChI:  InChI=1S/C15H20N4OS2/c1-17(13-5-3-2-4-6-13)7-8-18-9-11-19(12-10-18)14-15(20)21-22-16-14/h2-6H,7-12H2,1H3

Standard InChI Key:  BAFCUDPJKRSWSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4867210

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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: 336.49

Molecular Weight (Monoisotopic): 336.1079

AlogP: 1.82

#Rotatable Bonds: 5

Polar Surface Area: 39.68

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.82

CX LogP: 2.70

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.70

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