(E)-N-(7-methoxy-6-(3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl)benzo[d][1,3]dioxol-5-yl)thiophene-2-sulfonamide

ID: ALA4278527

Chembl Id: CHEMBL4278527

PubChem CID: 122633318

Max Phase: Preclinical

Molecular Formula: C20H23N3O6S2

Molecular Weight: 465.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(/C=C/C(=O)N2CCN(C)CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2

Standard InChI:  InChI=1S/C20H23N3O6S2/c1-22-7-9-23(10-8-22)17(24)6-5-14-15(21-31(25,26)18-4-3-11-30-18)12-16-20(19(14)27-2)29-13-28-16/h3-6,11-12,21H,7-10,13H2,1-2H3/b6-5+

Standard InChI Key:  RNWUTTNLIXDGJP-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4278527

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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: 465.55

Molecular Weight (Monoisotopic): 465.1028

AlogP: 2.07

#Rotatable Bonds: 6

Polar Surface Area: 97.41

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.04

CX Basic pKa: 7.17

CX LogP: 0.57

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -1.16

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