ID: ALA4867597

Max Phase: Preclinical

Molecular Formula: C37H38N4O5S2

Molecular Weight: 682.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C37H38N4O5S2/c1-37(2,36(43)39-48(44,45)33-18-12-26(23-38)13-19-33)46-32-8-3-7-31(22-32)40-20-4-6-29(25-40)35(42)41(30-16-17-30)24-27-10-14-28(15-11-27)34-9-5-21-47-34/h3,5,7-15,18-19,21-22,29-30H,4,6,16-17,20,24-25H2,1-2H3,(H,39,43)/t29-/m0/s1

Standard InChI Key:  RMPVISSINVHDKH-LJAQVGFWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 682.87

Molecular Weight (Monoisotopic): 682.2284

AlogP: 6.36

#Rotatable Bonds: 11

Polar Surface Area: 119.81

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.15

CX Basic pKa: 3.55

CX LogP: 6.03

CX LogD: 5.59

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: -1.85

References

1. Wang Z, Zhang M, Luo W, Zhang Y, Ji H..  (2021)  Discovery of 2-(3-(3-Carbamoylpiperidin-1-yl)phenoxy)acetic Acid Derivatives as Novel Small-Molecule Inhibitors of the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction.,  64  (9.0): [PMID:33902288] [10.1021/acs.jmedchem.1c00046]

Source

Source(1):

• Scientific Literature