2,2'-(naphthalene-1,4-diyl)bis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetate

ID: ALA3632707

Chembl Id: CHEMBL3632707

PubChem CID: 122194684

Max Phase: Preclinical

Molecular Formula: C32H34N2O10S2

Molecular Weight: 670.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C32H34N2O10S2/c1-5-43-31(35)21-33(45(37,38)25-15-11-23(41-3)12-16-25)29-19-20-30(28-10-8-7-9-27(28)29)34(22-32(36)44-6-2)46(39,40)26-17-13-24(42-4)14-18-26/h7-20H,5-6,21-22H2,1-4H3

Standard InChI Key:  IKLBKEUFWRKWKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3632707

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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: 670.76

Molecular Weight (Monoisotopic): 670.1655

AlogP: 4.37

#Rotatable Bonds: 14

Polar Surface Area: 145.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.74

References

1. Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW..  (2015)  Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.,  103  [PMID:26363505] [10.1016/j.ejmech.2015.08.049]

Source

Source(1):

• Scientific Literature