6-Methyl-benzo[1,3]dioxole-5-sulfonic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide

ID: ALA4762291

Chembl Id: CHEMBL4762291

PubChem CID: 102133256

Max Phase: Preclinical

Molecular Formula: C18H21NO6S

Molecular Weight: 379.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC

Standard InChI:  InChI=1S/C18H21NO6S/c1-12-8-16-17(25-11-24-16)10-18(12)26(20,21)19-7-6-13-4-5-14(22-2)15(9-13)23-3/h4-5,8-10,19H,6-7,11H2,1-3H3

Standard InChI Key:  FVXKJSPNIMXFFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762291

   N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-1,3-benzodioxole-5-sulfonamide

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: 379.43

Molecular Weight (Monoisotopic): 379.1090

AlogP: 2.26

#Rotatable Bonds: 7

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.39

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -0.80

References

1. Nunes IKDC,de Souza ET,Martins IRR,Barbosa G,Moraes Junior MO,Medeiros MM,Silva SWD,Balliano TL,da Silva BA,Silva PMR,Carvalho VF,Martins MA,Lima LM.  (2020)  Discovery of sulfonyl hydrazone derivative as a new selective PDE4A and PDE4D inhibitor by lead-optimization approach on the prototype LASSBio-448: In vitro and in vivo preclinical studies.,  204  [PMID:32717478] [10.1016/j.ejmech.2020.112492]

Source

Source(1):

• Scientific Literature