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

ID: ALA4437164

Chembl Id: CHEMBL4437164

PubChem CID: 76286038

Max Phase: Preclinical

Molecular Formula: C16H17NO6S3

Molecular Weight: 415.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C/c1c(O)c(O)cc(NS(=O)(=O)c2cccs2)c1SC

Standard InChI:  InChI=1S/C16H17NO6S3/c1-3-23-13(19)7-6-10-15(20)12(18)9-11(16(10)24-2)17-26(21,22)14-5-4-8-25-14/h4-9,17-18,20H,3H2,1-2H3/b7-6+

Standard InChI Key:  ZFHROTCNYNJYRO-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4437164

   ethyl (E)-3-[2,3-dihydroxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]prop-2-enoate

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: 415.51

Molecular Weight (Monoisotopic): 415.0218

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.03

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.21

Np Likeness Score: -0.86

References

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

Source

Source(1):

• Patent Bioactivity Data