ID: ALA4847343

Max Phase: Preclinical

Molecular Formula: C34H44N6O3

Molecular Weight: 584.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(C(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)CC1

Standard InChI:  InChI=1S/C34H44N6O3/c1-34(2,33(42)38-18-16-37(3)17-19-38)43-31-8-4-7-30(20-31)39-15-5-6-27(24-39)32(41)40(29-13-14-29)23-25-9-11-26(12-10-25)28-21-35-36-22-28/h4,7-12,20-22,27,29H,5-6,13-19,23-24H2,1-3H3,(H,35,36)/t27-/m1/s1

Standard InChI Key:  JIFFGIIUXPQXHP-HHHXNRCGSA-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: 584.77

Molecular Weight (Monoisotopic): 584.3475

AlogP: 4.42

#Rotatable Bonds: 9

Polar Surface Area: 85.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.70

CX LogP: 3.90

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.40

Np Likeness Score: -1.74

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