(2R)-6-([1,1'-biphenyl]-4-ylmethoxy)-5,7-dibromo-N-((4-chloro-3-nitrophenyl)sulfonyl)-3-(4-nitrobenzyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide

ID: ALA5271820

Chembl Id: CHEMBL5271820

Max Phase: Preclinical

Molecular Formula: C37H28Br2ClN3O8S

Molecular Weight: 869.97

Names and Identifiers

Canonical SMILES:  O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1Cc2cc(Br)c(OCc3ccc(-c4ccccc4)cc3)c(Br)c2CC1Cc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C37H28Br2ClN3O8S/c38-32-19-27-18-31(37(44)41-52(49,50)29-14-15-33(40)34(20-29)43(47)48)26(16-22-8-12-28(13-9-22)42(45)46)17-30(27)35(39)36(32)51-21-23-6-10-25(11-7-23)24-4-2-1-3-5-24/h1-15,19-20,26,31H,16-18,21H2,(H,41,44)/t26?,31-/m1/s1

Standard InChI Key:  JDHRVNKGGHVZHX-VALFACCDSA-N

Alternative Forms

1. Parent:

   

   ALA5271820

   ---

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: 869.97

Molecular Weight (Monoisotopic): 866.9652

AlogP: 9.01

#Rotatable Bonds: 11

Polar Surface Area: 158.75

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.18

CX Basic pKa: ┄

CX LogP: 10.54

CX LogD: 9.60

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -0.57

References

1. Wan Y, Fang G, Chen H, Deng X, Tang Z..  (2021)  Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation.,  226  [PMID:34530384] [10.1016/j.ejmech.2021.113837]

Source

Source(1):

• Scientific Literature