(R)-N-([1,1'-Biphenyl]-4-ylmethyl)-N-cyclopropyl-1-(3-((2-methyl-1-oxo-1-(piperazin-1-yl)propan-2-yl)oxy)phenyl)-piperidine-3-carboxamide Hydrochloride salt

ID: ALA4857780

PubChem CID: 164609803

Max Phase: Preclinical

Molecular Formula: C36H45ClN4O3

Molecular Weight: 580.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccccc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl

Standard InChI:  InChI=1S/C36H44N4O3.ClH/c1-36(2,35(42)38-22-19-37-20-23-38)43-33-12-6-11-32(24-33)39-21-7-10-30(26-39)34(41)40(31-17-18-31)25-27-13-15-29(16-14-27)28-8-4-3-5-9-28;/h3-6,8-9,11-16,24,30-31,37H,7,10,17-23,25-26H2,1-2H3;1H/t30-;/m1./s1

Standard InChI Key:  LVOZDVLPIJSBNF-VNUFCWELSA-N

Molfile:  

     RDKit          2D

 44 48  0  0  0  0  0  0  0  0999 V2000
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   16.2739   -6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8911   -7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -6.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0036   -5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6536   -5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1786   -5.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9412   -7.4574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037   -6.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5287   -8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037   -8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912   -8.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -8.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -8.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2912   -7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4790   -8.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7161   -7.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227   -8.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   -8.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3600   -7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9483   -6.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1207   -6.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789   -7.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789   -7.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945   -7.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5821   -8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -8.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  3  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  6  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 13 18  1  0
 19 20  1  0
 19 21  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 20 22  1  0
 15 19  1  6
  9 13  1  0
  3  6  1  0
  5 29  2  0
  5 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 20 36  1  0
 37 36  1  0
 38 37  1  0
 36 38  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 39  1  0
 26 39  1  0
M  END

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

Calculated Properties

Molecular Weight: 580.77

Molecular Weight (Monoisotopic): 580.3413

AlogP: 5.35

#Rotatable Bonds: 9

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.82

CX LogP: 5.21

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.37

Np Likeness Score: -1.41

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