Dimethyl 2,2'-(naphthalene-1,4-diylbis(((4-acetamidophenyl)sulfonyl)azanediyl))diacetate

ID: ALA4546347

PubChem CID: 155552525

Max Phase: Preclinical

Molecular Formula: C32H32N4O10S2

Molecular Weight: 696.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(C)=O)cc1

Standard InChI:  InChI=1S/C32H32N4O10S2/c1-21(37)33-23-9-13-25(14-10-23)47(41,42)35(19-31(39)45-3)29-17-18-30(28-8-6-5-7-27(28)29)36(20-32(40)46-4)48(43,44)26-15-11-24(12-16-26)34-22(2)38/h5-18H,19-20H2,1-4H3,(H,33,37)(H,34,38)

Standard InChI Key:  DUPJJLGYFOKHCJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546347

   ---

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: 696.76

Molecular Weight (Monoisotopic): 696.1560

AlogP: 3.49

#Rotatable Bonds: 12

Polar Surface Area: 185.56

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.16

CX Basic pKa: ┄

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.21

Np Likeness Score: -0.85

References

1. Lu MC, Tan SJ, Ji JA, Chen ZY, Yuan ZW, You QD, Jiang ZY..  (2016)  Polar Recognition Group Study of Keap1-Nrf2 Protein-Protein Interaction Inhibitors.,  7  (9): [PMID:27660687] [10.1021/acsmedchemlett.5b00407]

Source

Source(1):

• Scientific Literature