N-(7-hydroxy-6-(2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl)benzo[d][1,3]dioxol-4-yl)-N-(thiophen-2-ylsulfonyl)thiophene-2-sulfonamide

ID: ALA4454755

Chembl Id: CHEMBL4454755

PubChem CID: 76285894

Max Phase: Preclinical

Molecular Formula: C21H19N3O9S4

Molecular Weight: 585.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CC(=O)N(CCc2cc(N(S(=O)(=O)c3cccs3)S(=O)(=O)c3cccs3)c3c(c2O)OCO3)C1=O

Standard InChI:  InChI=1S/C21H19N3O9S4/c1-22-11-15(25)23(21(22)27)7-6-13-10-14(19-20(18(13)26)33-12-32-19)24(36(28,29)16-4-2-8-34-16)37(30,31)17-5-3-9-35-17/h2-5,8-10,26H,6-7,11-12H2,1H3

Standard InChI Key:  YFDJCCSRYOVIJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454755

   N-[7-hydroxy-6-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]-1,3-benzodioxol-4-yl]-N-thiophen-2-ylsulfonylthiophene-2-sulfonamide

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: 585.66

Molecular Weight (Monoisotopic): 585.0004

AlogP: 2.26

#Rotatable Bonds: 8

Polar Surface Area: 150.83

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.78

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.71

References

1.  (2018)  Methods and compositions for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data