Trans-N-(2-(2-(2-((4-(2-((Cis/Trans)-4-(tert-Butyl)cyclohexyl)-4-(4-(2-cyano-5-(piperazin-1-yl)phenoxy)piperidine-1-carbonyl)-phenoxy)pyrrolidin-3-yl)oxy)ethoxy)ethoxy)ethyl)-5-((4S)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide Ditrifluoroacetic Acid

ID: ALA5283540

Chembl Id: CHEMBL5283540

Max Phase: Preclinical

Molecular Formula: C57H80F6N8O12S

Molecular Weight: 987.32

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C#N)CC3)ccc2O[C@@H]2CNC[C@H]2OCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C53H78N8O8S.2C2HF3O2/c1-53(2,3)39-12-8-36(9-13-39)42-30-37(51(63)61-21-16-41(17-22-61)68-45-31-40(14-10-38(45)32-54)60-23-18-55-19-24-60)11-15-44(42)69-47-34-56-33-46(47)67-29-28-66-27-26-65-25-20-57-49(62)7-5-4-6-48-50-43(35-70-48)58-52(64)59-50;2*3-2(4,5)1(6)7/h10-11,14-15,30-31,36,39,41,43,46-48,50,55-56H,4-9,12-13,16-29,33-35H2,1-3H3,(H,57,62)(H2,58,59,64);2*(H,6,7)/t36?,39?,43-,46+,47+,48-,50-;;/m0../s1

Standard InChI Key:  RNIAGKROLQXYNO-VUKYFEQQSA-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: 987.32

Molecular Weight (Monoisotopic): 986.5663

AlogP: 5.58

#Rotatable Bonds: 22

Polar Surface Area: 187.78

Molecular Species: BASE

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.49

CX Basic pKa: 9.50

CX LogP: 4.63

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 70

QED Weighted: 0.07

Np Likeness Score: -0.72

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