(Cis/Trans)-(S)-2-((1-(3-(4-(tert-Butyl)cyclohexyl)-4-(pyrrolidin-3-yloxy)benzoyl)piperidin-4-yl)oxy)-4-(piperazin-1-yl)-benzamide Dihydrochloride

ID: ALA5287282

Chembl Id: CHEMBL5287282

Max Phase: Preclinical

Molecular Formula: C37H55Cl2N5O4

Molecular Weight: 631.86

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(N)=O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C37H53N5O4.2ClH/c1-37(2,3)27-7-4-25(5-8-27)32-22-26(6-11-33(32)46-30-12-15-40-24-30)36(44)42-18-13-29(14-19-42)45-34-23-28(9-10-31(34)35(38)43)41-20-16-39-17-21-41;;/h6,9-11,22-23,25,27,29-30,39-40H,4-5,7-8,12-21,24H2,1-3H3,(H2,38,43);2*1H/t25?,27?,30-;;/m0../s1

Standard InChI Key:  JOBWDKPNGJKGRV-IDPPSCOXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 631.86

Molecular Weight (Monoisotopic): 631.4098

AlogP: 4.94

#Rotatable Bonds: 8

Polar Surface Area: 109.16

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 4.21

CX LogD: 0.02

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.38

Np Likeness Score: -0.69

References

1. Li Z, Zhang M, Teuscher KB, Ji H..  (2021)  Discovery of 1-Benzoyl 4-Phenoxypiperidines as Small-Molecule Inhibitors of the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction.,  64  (15.0): [PMID:34270257] [10.1021/acs.jmedchem.1c00596]

Source

Source(1):

• Scientific Literature