ID: ALA4871689

Max Phase: Preclinical

Molecular Formula: C33H43ClN6O3

Molecular Weight: 570.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(Oc1cccc(N2CCC[C@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl

Standard InChI:  InChI=1S/C33H42N6O3.ClH/c1-33(2,32(41)37-17-14-34-15-18-37)42-30-7-3-6-29(19-30)38-16-4-5-26(23-38)31(40)39(28-12-13-28)22-24-8-10-25(11-9-24)27-20-35-36-21-27;/h3,6-11,19-21,26,28,34H,4-5,12-18,22-23H2,1-2H3,(H,35,36);1H/t26-;/m0./s1

Standard InChI Key:  PQRRIGABHUYXRQ-SNYZSRNZSA-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: 570.74

Molecular Weight (Monoisotopic): 570.3318

AlogP: 4.07

#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: 3.52

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.40

Np Likeness Score: -1.69

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]

Source

Source(1):

• Scientific Literature