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

ID: ALA5280830

Chembl Id: CHEMBL5280830

Max Phase: Preclinical

Molecular Formula: C38H28Br2ClN3O6S

Molecular Weight: 849.99

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(CC2Cc3c(cc(Br)c(OCc4ccc(-c5ccccc5)cc4)c3Br)C[C@H]2C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C38H28Br2ClN3O6S/c39-33-19-29-18-32(38(45)43-51(48,49)30-14-15-34(41)35(20-30)44(46)47)28(16-23-6-8-24(21-42)9-7-23)17-31(29)36(40)37(33)50-22-25-10-12-27(13-11-25)26-4-2-1-3-5-26/h1-15,19-20,28,32H,16-18,22H2,(H,43,45)/t28?,32-/m1/s1

Standard InChI Key:  SEZQYBCMJYQRAZ-VCHQGTEKSA-N

Alternative Forms

1. Parent:

   

   ALA5280830

   ---

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: 849.99

Molecular Weight (Monoisotopic): 846.9754

AlogP: 8.97

#Rotatable Bonds: 10

Polar Surface Area: 139.40

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.18

CX Basic pKa: ┄

CX LogP: 10.46

CX LogD: 9.51

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.69

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