(Cis/Trans)-(S)-(3-(4-(tert-Butyl)cyclohexyl)-4-(pyrrolidin-3-yloxy)phenyl)(4-(2,3-difluoro-5-(piperazin-1-yl)phenoxy)piperidin-1-yl)methanone Dihydrochloride

ID: ALA5266161

Chembl Id: CHEMBL5266161

Max Phase: Preclinical

Molecular Formula: C36H52Cl2F2N4O3

Molecular Weight: 624.82

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(F)c4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C36H50F2N4O3.2ClH/c1-36(2,3)26-7-4-24(5-8-26)30-20-25(6-9-32(30)45-29-10-13-40-23-29)35(43)42-16-11-28(12-17-42)44-33-22-27(21-31(37)34(33)38)41-18-14-39-15-19-41;;/h6,9,20-22,24,26,28-29,39-40H,4-5,7-8,10-19,23H2,1-3H3;2*1H/t24?,26?,29-;;/m0../s1

Standard InChI Key:  CTMZMCRCOXTORC-WKAXZJORSA-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: 624.82

Molecular Weight (Monoisotopic): 624.3851

AlogP: 6.12

#Rotatable Bonds: 7

Polar Surface Area: 66.07

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 5.64

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.39

Np Likeness Score: -0.79

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