ID: ALA2089291

Max Phase: Preclinical

Molecular Formula: C34H39ClN4O3S

Molecular Weight: 619.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1

Standard InChI:  InChI=1S/C34H39ClN4O3S/c35-30-9-5-27(6-10-30)32-4-2-1-3-29(32)23-38-13-15-39(16-14-38)31-11-7-28(8-12-31)33(40)36-43(41,42)37-34-20-24-17-25(21-34)19-26(18-24)22-34/h1-12,24-26,37H,13-23H2,(H,36,40)

Standard InChI Key:  NEAFNKUKLVBCKW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 619.23

Molecular Weight (Monoisotopic): 618.2431

AlogP: 5.86

#Rotatable Bonds: 8

Polar Surface Area: 81.75

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.18

CX Basic pKa: 8.34

CX LogP: 4.75

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -1.09

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