ID: ALA5282107

Max Phase: Preclinical

Molecular Formula: C36H54Cl2N4O3

Molecular Weight: 588.84

Representations

Canonical SMILES:  CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cccc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C36H52N4O3.2ClH/c1-36(2,3)28-10-7-26(8-11-28)33-23-27(9-12-34(33)43-32-13-16-38-25-32)35(41)40-19-14-30(15-20-40)42-31-6-4-5-29(24-31)39-21-17-37-18-22-39;;/h4-6,9,12,23-24,26,28,30,32,37-38H,7-8,10-11,13-22,25H2,1-3H3;2*1H/t26?,28?,32-;;/m0../s1

Standard InChI Key:  GLJGKAWQDIIYEL-ODAIFMRVSA-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: 588.84

Molecular Weight (Monoisotopic): 588.4039

AlogP: 5.84

#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: 5.36

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.42

Np Likeness Score: -0.69

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