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

ID: ALA5282571

Chembl Id: CHEMBL5282571

Max Phase: Preclinical

Molecular Formula: C38H57Cl2N5O4

Molecular Weight: 645.89

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C38H55N5O4.2ClH/c1-38(2,3)28-8-5-26(6-9-28)33-23-27(7-12-34(33)47-31-13-16-41-25-31)37(45)43-19-14-30(15-20-43)46-35-24-29(42-21-17-40-18-22-42)10-11-32(35)36(44)39-4;;/h7,10-12,23-24,26,28,30-31,40-41H,5-6,8-9,13-22,25H2,1-4H3,(H,39,44);2*1H/t26?,28?,31-;;/m0../s1

Standard InChI Key:  QXEUQQXAXCYJDJ-BQEADATQSA-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: 645.89

Molecular Weight (Monoisotopic): 645.4254

AlogP: 5.20

#Rotatable Bonds: 8

Polar Surface Area: 95.17

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 4.43

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.36

Np Likeness Score: -0.78

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