N-(tert-butylsulfonyl)-4-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)benzamide

ID: ALA2089283

Chembl Id: CHEMBL2089283

PubChem CID: 70695486

Max Phase: Preclinical

Molecular Formula: C28H32ClN3O3S

Molecular Weight: 526.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1

Standard InChI:  InChI=1S/C28H32ClN3O3S/c1-28(2,3)36(34,35)30-27(33)22-10-14-25(15-11-22)32-18-16-31(17-19-32)20-23-6-4-5-7-26(23)21-8-12-24(29)13-9-21/h4-15H,16-20H2,1-3H3,(H,30,33)

Standard InChI Key:  NUSBLIRHXNUBGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2089283

   N-tert-butylsulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 526.10

Molecular Weight (Monoisotopic): 525.1853

AlogP: 5.19

#Rotatable Bonds: 6

Polar Surface Area: 69.72

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.03

CX Basic pKa: 8.35

CX LogP: 4.40

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.15

References

1. Yusuff N, Doré M, Joud C, Visser M, Springer C, Xie X, Herlihy K, Porter D, Touré BB..  (2012)  Lipophilic Isosteres of a π-π Stacking Interaction: New Inhibitors of the Bcl-2-Bak Protein-Protein Interaction.,  3  (7): [PMID:24900514] [10.1021/ml300095a]

Source

Source(1):

• Scientific Literature