ID: ALA5280841

Max Phase: Preclinical

Molecular Formula: C32H45Cl2FN4O4

Molecular Weight: 566.72

Representations

Canonical SMILES:  Cl.Cl.NCCC(=O)NCc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1

Standard InChI:  InChI=1S/C32H43FN4O4.2ClH/c33-25-16-22(20-36-31(38)8-12-34)17-28(19-25)40-26-10-14-37(15-11-26)32(39)24-6-7-30(41-27-9-13-35-21-27)29(18-24)23-4-2-1-3-5-23;;/h6-7,16-19,23,26-27,35H,1-5,8-15,20-21,34H2,(H,36,38);2*1H/t27-;;/m0../s1

Standard InChI Key:  PVJUMGYLHIZKNH-LPCSYZHESA-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: 566.72

Molecular Weight (Monoisotopic): 566.3268

AlogP: 4.26

#Rotatable Bonds: 10

Polar Surface Area: 105.92

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.32

CX LogP: 2.86

CX LogD: -1.58

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: -0.78

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