ID: ALA2089293

Max Phase: Preclinical

Molecular Formula: C36H42ClN3O3S

Molecular Weight: 632.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1

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

Standard InChI Key:  PHAMXIFEENDEFB-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: 8

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: 4.07

CX Basic pKa: 8.35

CX LogP: 5.92

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: -0.98

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