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

ID: ALA5280053

Chembl Id: CHEMBL5280053

Max Phase: Preclinical

Molecular Formula: C37H53Cl2N5O3

Molecular Weight: 613.85

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H51N5O3.2ClH/c1-37(2,3)29-8-4-26(5-9-29)33-22-27(7-11-34(33)45-32-12-15-40-25-32)36(43)42-18-13-31(14-19-42)44-35-23-30(10-6-28(35)24-38)41-20-16-39-17-21-41;;/h6-7,10-11,22-23,26,29,31-32,39-40H,4-5,8-9,12-21,25H2,1-3H3;2*1H/t26?,29?,32-;;/m0../s1

Standard InChI Key:  BJLUZOOHVQRTRQ-BZWZXOHXSA-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: 613.85

Molecular Weight (Monoisotopic): 613.3992

AlogP: 5.71

#Rotatable Bonds: 7

Polar Surface Area: 89.86

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 5.21

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.41

Np Likeness Score: -0.84

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]

2. 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]

3. 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