ID: ALA2089289

Max Phase: Preclinical

Molecular Formula: C36H42ClN3O3S

Molecular Weight: 632.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1

Standard InChI:  InChI=1S/C36H42ClN3O3S/c37-32-9-5-29(6-10-32)34-4-2-1-3-31(34)25-39-14-16-40(17-15-39)33-11-7-30(8-12-33)35(41)38-44(42,43)18-13-36-22-26-19-27(23-36)21-28(20-26)24-36/h1-12,26-28H,13-25H2,(H,38,41)

Standard InChI Key:  ADQWEIHPMXLYGX-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: 632.27

Molecular Weight (Monoisotopic): 631.2635

AlogP: 7.00

#Rotatable Bonds: 9

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: 4.08

CX Basic pKa: 8.35

CX LogP: 5.76

CX LogD: 5.82

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -1.03

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