ID: ALA5282363

Max Phase: Preclinical

Molecular Formula: C32H45Cl2FN4O3

Molecular Weight: 550.72

Representations

Canonical SMILES:  Cl.Cl.O=C(c1ccc(O[C@@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1

Standard InChI:  InChI=1S/C32H43FN4O3.2ClH/c33-25-19-26(36-16-12-34-13-17-36)21-29(20-25)39-27-9-14-37(15-10-27)32(38)24-6-7-31(40-28-8-11-35-22-28)30(18-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,27-28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m1../s1

Standard InChI Key:  OHCCHLPBPPBDAO-QDSLRZTOSA-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: 550.72

Molecular Weight (Monoisotopic): 550.3319

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 66.07

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.31

CX LogP: 4.18

CX LogD: -0.01

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -0.78

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