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

ID: ALA5266635

Chembl Id: CHEMBL5266635

Max Phase: Preclinical

Molecular Formula: C39H59Cl2N5O4

Molecular Weight: 659.92

Names and Identifiers

Canonical SMILES:  CN(C)C(=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/C39H57N5O4.2ClH/c1-39(2,3)29-9-6-27(7-10-29)34-24-28(8-13-35(34)48-32-14-17-41-26-32)37(45)44-20-15-31(16-21-44)47-36-25-30(43-22-18-40-19-23-43)11-12-33(36)38(46)42(4)5;;/h8,11-13,24-25,27,29,31-32,40-41H,6-7,9-10,14-23,26H2,1-5H3;2*1H/t27?,29?,32-;;/m0../s1

Standard InChI Key:  YAXOXQGGSPBVAD-CNHNBJTMSA-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: 659.92

Molecular Weight (Monoisotopic): 659.4411

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 86.38

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 4.65

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.39

Np Likeness Score: -0.83

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