1-Ethyl-4-(4-((4-methylbenzyl)sulfonyl)-2-nitrophenyl)piperazine

ID: ALA5281710

Chembl Id: CHEMBL5281710

Max Phase: Preclinical

Molecular Formula: C20H25N3O4S

Molecular Weight: 403.50

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(S(=O)(=O)Cc3ccc(C)cc3)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C20H25N3O4S/c1-3-21-10-12-22(13-11-21)19-9-8-18(14-20(19)23(24)25)28(26,27)15-17-6-4-16(2)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3

Standard InChI Key:  XDBLIBJRJDRRQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281710

   ---

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: 403.50

Molecular Weight (Monoisotopic): 403.1566

AlogP: 3.02

#Rotatable Bonds: 6

Polar Surface Area: 83.76

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.82

CX LogP: 3.46

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -2.05

References

1. Chen P, Yu Y, Su S, Du Z, Cai B, Sun X, Chattipakorn N, Samorodov AV, Pavlov VN, Tang Q, Cho WJ, Liang G..  (2023)  Design, synthesis, and bioactivity evaluation of novel 1-(4-(benzylsulfonyl)-2-nitrophenyl) derivatives as potential anti-inflammatory agents against LPS-induced acute lung injury.,  80  [PMID:36462751] [10.1016/j.bmcl.2022.129097]

Source

Source(1):

• Scientific Literature