ethyl 3-(4-hydroxy-7-(thiophene-2-sulfonamido)benzo[d][1,3]dioxol-5-yl)propanoate

ID: ALA4442523

Chembl Id: CHEMBL4442523

PubChem CID: 76285590

Max Phase: Preclinical

Molecular Formula: C16H17NO7S2

Molecular Weight: 399.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2

Standard InChI:  InChI=1S/C16H17NO7S2/c1-2-22-12(18)6-5-10-8-11(15-16(14(10)19)24-9-23-15)17-26(20,21)13-4-3-7-25-13/h3-4,7-8,17,19H,2,5-6,9H2,1H3

Standard InChI Key:  NXNNODJCOFSBPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442523

   Ethyl 3-[4-hydroxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoate

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: 399.45

Molecular Weight (Monoisotopic): 399.0446

AlogP: 2.48

#Rotatable Bonds: 7

Polar Surface Area: 111.16

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.82

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -0.75

References

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

2.  (2016)  Compounds, compositions and methods for inhibiting cnksr1, 

Source

Source(1):

• Patent Bioactivity Data