(E)-ethyl 3-(5-methoxy-8-(thiophene-2-sulfonamido)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acrylate

ID: ALA4287729

Chembl Id: CHEMBL4287729

PubChem CID: 122630712

Max Phase: Preclinical

Molecular Formula: C18H19NO7S2

Molecular Weight: 425.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCCO2

Standard InChI:  InChI=1S/C18H19NO7S2/c1-3-24-14(20)7-6-12-11-13(19-28(21,22)15-5-4-10-27-15)17-18(16(12)23-2)26-9-8-25-17/h4-7,10-11,19H,3,8-9H2,1-2H3/b7-6+

Standard InChI Key:  PKVCRBABAAHTTR-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4287729

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 425.48

Molecular Weight (Monoisotopic): 425.0603

AlogP: 2.91

#Rotatable Bonds: 7

Polar Surface Area: 100.16

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.83

CX Basic pKa: ┄

CX LogP: 2.66

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.00

References

1.  (2016)  Compounds, compositions and methods for inhibiting cnksr1, 

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

Source

Source(1):

• Patent Bioactivity Data