(Z)-5-bromo-2-({4-[4-(2-chloroethyl)piperazin-1-yl]-5H-1,2,3-dithiazol-5-ylidene}amino)benzonitrile

ID: ALA4847778

Chembl Id: CHEMBL4847778

PubChem CID: 164616621

Max Phase: Preclinical

Molecular Formula: C15H15BrClN5S2

Molecular Weight: 444.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(Br)ccc1/N=c1\ssnc1N1CCN(CCCl)CC1

Standard InChI:  InChI=1S/C15H15BrClN5S2/c16-12-1-2-13(11(9-12)10-18)19-15-14(20-24-23-15)22-7-5-21(4-3-17)6-8-22/h1-2,9H,3-8H2/b19-15-

Standard InChI Key:  BERNNMHYIWXKKZ-CYVLTUHYSA-N

Alternative Forms

1. Parent:

   

   ALA4847778

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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: 444.81

Molecular Weight (Monoisotopic): 442.9641

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 55.52

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: 5.83

CX LogP: 4.24

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.60

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