ID: ALA5266133

Max Phase: Preclinical

Molecular Formula: C36H53Cl3N4O3

Molecular Weight: 623.28

Representations

Canonical SMILES:  CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4Cl)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C36H51ClN4O3.2ClH/c1-36(2,3)27-7-4-25(5-8-27)31-22-26(6-11-33(31)44-30-12-15-39-24-30)35(42)41-18-13-29(14-19-41)43-34-23-28(9-10-32(34)37)40-20-16-38-17-21-40;;/h6,9-11,22-23,25,27,29-30,38-39H,4-5,7-8,12-21,24H2,1-3H3;2*1H/t25?,27?,30-;;/m0../s1

Standard InChI Key:  LPYGBCRUPYRXDI-IDPPSCOXSA-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

Properties

Molecular Weight: 623.28

Molecular Weight (Monoisotopic): 622.3650

AlogP: 6.49

#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: 5.96

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.37

Np Likeness Score: -0.75

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