ID: ALA2089288

Max Phase: Preclinical

Molecular Formula: C36H44ClN3O3S

Molecular Weight: 634.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@]2(C)CC[C@@H](CS(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)[C@@]1(C)C2

Standard InChI:  InChI=1S/C36H44ClN3O3S/c1-34(2)35(3)18-17-29(36(34,4)25-35)24-44(42,43)38-33(41)27-11-15-31(16-12-27)40-21-19-39(20-22-40)23-28-7-5-6-8-32(28)26-9-13-30(37)14-10-26/h5-16,29H,17-25H2,1-4H3,(H,38,41)/t29-,35+,36+/m0/s1

Standard InChI Key:  YAIFIQIAZOILGN-BXQIBZSOSA-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: 634.29

Molecular Weight (Monoisotopic): 633.2792

AlogP: 7.24

#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: 4.08

CX Basic pKa: 8.35

CX LogP: 6.01

CX LogD: 6.08

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -0.58

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