N-(4-(N-(2-amino-2-oxoethyl)-N-(4-(N-(2-amino-2-oxoethyl)-4-methoxyphenylsulfonamido)naphthalen-1-yl)sulfamoyl)phenyl)-3-(4-isopropylpiperazin-1-yl)propanamide

ID: ALA5206662

Chembl Id: CHEMBL5206662

PubChem CID: 168294269

Max Phase: Preclinical

Molecular Formula: C37H45N7O8S2

Molecular Weight: 779.94

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCN4CCN(C(C)C)CC4)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C37H45N7O8S2/c1-26(2)42-22-20-41(21-23-42)19-18-37(47)40-27-8-12-29(13-9-27)53(48,49)43(24-35(38)45)33-16-17-34(32-7-5-4-6-31(32)33)44(25-36(39)46)54(50,51)30-14-10-28(52-3)11-15-30/h4-17,26H,18-25H2,1-3H3,(H2,38,45)(H2,39,46)(H,40,47)

Standard InChI Key:  RLXZLIPXEZYRSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206662

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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: 779.94

Molecular Weight (Monoisotopic): 779.2771

AlogP: 2.56

#Rotatable Bonds: 16

Polar Surface Area: 205.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa: 8.42

CX LogP: 1.56

CX LogD: 0.41

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.15

Np Likeness Score: -1.30

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