ID: ALA4855433

Max Phase: Preclinical

Molecular Formula: C34H43N5O3

Molecular Weight: 569.75

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)N1CCCCC1

Standard InChI:  InChI=1S/C34H43N5O3/c1-34(2,33(41)37-17-4-3-5-18-37)42-31-10-6-9-30(20-31)38-19-7-8-27(24-38)32(40)39(29-15-16-29)23-25-11-13-26(14-12-25)28-21-35-36-22-28/h6,9-14,20-22,27,29H,3-5,7-8,15-19,23-24H2,1-2H3,(H,35,36)/t27-/m1/s1

Standard InChI Key:  SBSWCBKTKYUAHC-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: 569.75

Molecular Weight (Monoisotopic): 569.3366

AlogP: 5.65

#Rotatable Bonds: 9

Polar Surface Area: 81.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.85

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -1.71

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