(2E)-3-[2-hydroxy-3-methoxy-6-(methylsulfanyl)-5-(thiophene-2-sulfonamido)phenyl]prop-2-enoic acid

ID: ALA4439996

Chembl Id: CHEMBL4439996

PubChem CID: 76286039

Max Phase: Preclinical

Molecular Formula: C15H15NO6S3

Molecular Weight: 401.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/C(=O)O)c1O

Standard InChI:  InChI=1S/C15H15NO6S3/c1-22-11-8-10(16-25(20,21)13-4-3-7-24-13)15(23-2)9(14(11)19)5-6-12(17)18/h3-8,16,19H,1-2H3,(H,17,18)/b6-5+

Standard InChI Key:  CBJWUHYBOGBDFE-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4439996

   (E)-3-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]prop-2-enoic acid

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: 401.49

Molecular Weight (Monoisotopic): 401.0062

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.82

CX Basic pKa: ┄

CX LogP: 2.74

CX LogD: -1.58

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -1.06

References

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

Source

Source(1):

• Patent Bioactivity Data