N-(4-(N-(2-amino-2-oxoethyl)-N-(4-(N-(2-amino-2-oxoethyl)-4-methoxyphenylsulfonamido)naphthalen-1-yl)sulfamoyl)phenyl)-4-morpholinobutanamide

ID: ALA5208642

Chembl Id: CHEMBL5208642

PubChem CID: 168296346

Max Phase: Preclinical

Molecular Formula: C35H40N6O9S2

Molecular Weight: 752.87

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCCN4CCOCC4)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C35H40N6O9S2/c1-49-26-10-14-28(15-11-26)52(47,48)41(24-34(37)43)32-17-16-31(29-5-2-3-6-30(29)32)40(23-33(36)42)51(45,46)27-12-8-25(9-13-27)38-35(44)7-4-18-39-19-21-50-22-20-39/h2-3,5-6,8-17H,4,7,18-24H2,1H3,(H2,36,42)(H2,37,43)(H,38,44)

Standard InChI Key:  VHBXLRBGNUUXHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208642

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 752.87

Molecular Weight (Monoisotopic): 752.2298

AlogP: 2.26

#Rotatable Bonds: 16

Polar Surface Area: 211.74

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.21

CX Basic pKa: 7.27

CX LogP: 1.01

CX LogD: 0.77

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -1.24

References

1. Liu G, Hou R, Xu L, Zhang X, Yan J, Xing C, Xu K, Zhuang C..  (2022)  Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.,  65  (12.0): [PMID:35687391] [10.1021/acs.jmedchem.2c00170]

Source

Source(1):

• Scientific Literature