(Z)-3-methyl-N-(4-((3-((1-methylcyclohexyl)methyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenyl)-4-nitrobenzenesulfonamide

ID: ALA5286283

Chembl Id: CHEMBL5286283

Max Phase: Preclinical

Molecular Formula: C25H27N3O6S2

Molecular Weight: 529.64

Names and Identifiers

Canonical SMILES:  Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C25H27N3O6S2/c1-17-14-20(10-11-21(17)28(31)32)36(33,34)26-19-8-6-18(7-9-19)15-22-23(29)27(24(30)35-22)16-25(2)12-4-3-5-13-25/h6-11,14-15,26H,3-5,12-13,16H2,1-2H3/b22-15-

Standard InChI Key:  KGKAJXOAEOIUMG-JCMHNJIXSA-N

Alternative Forms

1. Parent:

   

   ALA5286283

   ---

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: 529.64

Molecular Weight (Monoisotopic): 529.1341

AlogP: 5.71

#Rotatable Bonds: 7

Polar Surface Area: 126.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.31

CX Basic pKa: ┄

CX LogP: 5.51

CX LogD: 5.22

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.62

References

1. Sun D, Zhao Y, Zhang S, Zhang L, Liu B, Ouyang L..  (2020)  Dual-target kinase drug design: Current strategies and future directions in cancer therapy.,  188  [PMID:31931340] [10.1016/j.ejmech.2019.112025]

Source

Source(1):

• Scientific Literature