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

ID: ALA4451129

Chembl Id: CHEMBL4451129

PubChem CID: 76286040

Max Phase: Preclinical

Molecular Formula: C14H13NO6S3

Molecular Weight: 387.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1c(NS(=O)(=O)c2cccs2)cc(O)c(O)c1/C=C/C(=O)O

Standard InChI:  InChI=1S/C14H13NO6S3/c1-22-14-8(4-5-11(17)18)13(19)10(16)7-9(14)15-24(20,21)12-3-2-6-23-12/h2-7,15-16,19H,1H3,(H,17,18)/b5-4+

Standard InChI Key:  JQYSICRLEJDGSG-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4451129

   (E)-3-[2,3-dihydroxy-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: 387.46

Molecular Weight (Monoisotopic): 386.9905

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 123.93

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.73

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: -1.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: -0.82

References

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

Source

Source(1):

• Patent Bioactivity Data