ID: ALA2089286

Max Phase: Preclinical

Molecular Formula: C34H38ClN3O4S

Molecular Weight: 620.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C2CC[C@@]1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2

Standard InChI:  InChI=1S/C34H38ClN3O4S/c1-33(2)27-15-16-34(33,31(39)21-27)23-43(41,42)36-32(40)25-9-13-29(14-10-25)38-19-17-37(18-20-38)22-26-5-3-4-6-30(26)24-7-11-28(35)12-8-24/h3-14,27H,15-23H2,1-2H3,(H,36,40)/t27?,34-/m1/s1

Standard InChI Key:  YJLDKNZQDIPLRH-HLJBDYOOSA-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: 620.21

Molecular Weight (Monoisotopic): 619.2272

AlogP: 5.78

#Rotatable Bonds: 8

Polar Surface Area: 86.79

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 8.35

CX LogP: 4.84

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -0.73

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