N-((S)-1-((S)-4-(2-bromophenyl)-2-(ethylthio)-5-oxo-4,5-dihydrothiazol-4-yl)butyl)-4-methylbenzenesulfonamide

ID: ALA5277964

Chembl Id: CHEMBL5277964

Max Phase: Preclinical

Molecular Formula: C22H25BrN2O3S3

Molecular Weight: 541.56

Names and Identifiers

Canonical SMILES:  CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@]1(c2ccccc2Br)N=C(SCC)SC1=O

Standard InChI:  InChI=1S/C22H25BrN2O3S3/c1-4-8-19(25-31(27,28)16-13-11-15(3)12-14-16)22(17-9-6-7-10-18(17)23)20(26)30-21(24-22)29-5-2/h6-7,9-14,19,25H,4-5,8H2,1-3H3/t19-,22-/m0/s1

Standard InChI Key:  ZUTMZSADJCVHNW-UGKGYDQZSA-N

Alternative Forms

1. Parent:

   

   ALA5277964

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.56

Molecular Weight (Monoisotopic): 540.0211

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 75.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.38

CX Basic pKa: ┄

CX LogP: 7.01

CX LogD: 7.00

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -0.93

References

1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature