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

ID: ALA5170702

Chembl Id: CHEMBL5170702

PubChem CID: 168269692

Max Phase: Preclinical

Molecular Formula: C38H47N7O8S2

Molecular Weight: 793.97

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(NC(=O)CCCN4CCN(C(C)C)CC4)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C38H47N7O8S2/c1-27(2)43-23-21-42(22-24-43)20-6-9-38(48)41-28-10-14-30(15-11-28)54(49,50)44(25-36(39)46)34-18-19-35(33-8-5-4-7-32(33)34)45(26-37(40)47)55(51,52)31-16-12-29(53-3)13-17-31/h4-5,7-8,10-19,27H,6,9,20-26H2,1-3H3,(H2,39,46)(H2,40,47)(H,41,48)

Standard InChI Key:  FMPHKXBTBLUHGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170702

   ---

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: 793.97

Molecular Weight (Monoisotopic): 793.2928

AlogP: 2.95

#Rotatable Bonds: 17

Polar Surface Area: 205.75

Molecular Species: BASE

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: 8.55

CX LogP: 1.85

CX LogD: 0.67

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.14

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