ID: ALA5282099

Max Phase: Preclinical

Molecular Formula: C33H39Cl2FN6O3

Molecular Weight: 584.70

Representations

Canonical SMILES:  Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1

Standard InChI:  InChI=1S/C33H37FN6O3.2ClH/c34-24-17-25(39-13-9-35-10-14-39)19-28(18-24)42-26-6-11-40(12-7-26)33(41)23-2-4-32(43-27-5-8-36-20-27)29(15-23)22-1-3-30-31(16-22)38-21-37-30;;/h1-4,15-19,21,26-27,35-36H,5-14,20H2,(H,37,38);2*1H/t27-;;/m0../s1

Standard InChI Key:  ZWXFZYUVBCAQID-LPCSYZHESA-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: 584.70

Molecular Weight (Monoisotopic): 584.2911

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 94.75

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 10.28

CX LogP: 2.89

CX LogD: -1.18

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -0.95

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