(E)-N-(7-methoxy-6-(3-morpholino-3-oxoprop-1-enyl)benzo[d][1,3]dioxol-5-yl)thiophene-2-sulfonamide

ID: ALA4277129

Chembl Id: CHEMBL4277129

PubChem CID: 122633292

Max Phase: Preclinical

Molecular Formula: C19H20N2O7S2

Molecular Weight: 452.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/C(=O)N2CCOCC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

Standard InChI:  InChI=1S/C19H20N2O7S2/c1-25-18-13(4-5-16(22)21-6-8-26-9-7-21)14(11-15-19(18)28-12-27-15)20-30(23,24)17-3-2-10-29-17/h2-5,10-11,20H,6-9,12H2,1H3/b5-4+

Standard InChI Key:  CQYWJNGAMMSUEM-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA4277129

   ---

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: 452.51

Molecular Weight (Monoisotopic): 452.0712

AlogP: 2.16

#Rotatable Bonds: 6

Polar Surface Area: 103.40

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.08

CX Basic pKa: ┄

CX LogP: 1.46

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.30

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