ID: ALA5267180

Max Phase: Preclinical

Molecular Formula: C32H44Cl2FN5O3

Molecular Weight: 563.72

Representations

Canonical SMILES:  Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@@H]3CCNC3)c(C3CCCCC3)c2)CC1

Standard InChI:  InChI=1S/C32H42FN5O3.2ClH/c33-26-18-25(19-27(21-26)36-12-10-34-11-13-36)32(40)38-16-14-37(15-17-38)31(39)24-6-7-30(41-28-8-9-35-22-28)29(20-24)23-4-2-1-3-5-23;;/h6-7,18-21,23,28,34-35H,1-5,8-17,22H2;2*1H/t28-;;/m1../s1

Standard InChI Key:  KTKFYLCCPOUIDU-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: 563.72

Molecular Weight (Monoisotopic): 563.3272

AlogP: 3.62

#Rotatable Bonds: 6

Polar Surface Area: 77.15

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.31

CX LogP: 3.46

CX LogD: -0.72

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.56

Np Likeness Score: -0.86

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