ID: ALA5267132

Max Phase: Preclinical

Molecular Formula: C34H48Cl2FN5O5

Molecular Weight: 623.77

Representations

Canonical SMILES:  CC(O)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C34H46FN5O5.2ClH/c1-23(41)33(42)39-12-5-24(6-13-39)31-18-25(2-3-32(31)45-29-4-9-37-22-29)34(43)40-14-7-28(8-15-40)44-30-20-26(35)19-27(21-30)38-16-10-36-11-17-38;;/h2-3,18-21,23-24,28-29,36-37,41H,4-17,22H2,1H3;2*1H/t23?,29-;;/m0../s1

Standard InChI Key:  RFAHBZIBISXXTR-BCNBBXDVSA-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: 623.77

Molecular Weight (Monoisotopic): 623.3483

AlogP: 2.75

#Rotatable Bonds: 8

Polar Surface Area: 106.61

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 10.29

CX LogP: 1.53

CX LogD: -2.65

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.41

Np Likeness Score: -0.77

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