ID: ALA4863751

Max Phase: Preclinical

Molecular Formula: C32H43ClN6O3

Molecular Weight: 558.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl

Standard InChI:  InChI=1S/C32H42N6O3.ClH/c1-4-36(22-24-10-12-25(13-11-24)27-20-34-35-21-27)30(39)26-7-6-16-38(23-26)28-8-5-9-29(19-28)41-32(2,3)31(40)37-17-14-33-15-18-37;/h5,8-13,19-21,26,33H,4,6-7,14-18,22-23H2,1-3H3,(H,34,35);1H/t26-;/m1./s1

Standard InChI Key:  VDOZSBIDVZNELF-UFTMZEDQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.73

Molecular Weight (Monoisotopic): 558.3318

AlogP: 3.93

#Rotatable Bonds: 9

Polar Surface Area: 93.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 3.41

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -1.65

References

1. Wang Z, Zhang M, Quereda V, Frydman SM, Ming Q, Luca VC, Duckett DR, Ji H..  (2021)  Discovery of an Orally Bioavailable Small-Molecule Inhibitor for the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction.,  64  (16.0): [PMID:34382808] [10.1021/acs.jmedchem.1c00742]

2. Wang Z, Zhang M, Thompson HM, Ji H..  (2022)  New ZW4864 Derivatives as Small-Molecule Inhibitors for the β-Catenin/BCL9 Protein-Protein Interaction.,  13  (5.0): [PMID:35586435] [10.1021/acsmedchemlett.2c00068]

Source

Source(1):

• Scientific Literature