2-(3-(3-((4-(1H-Pyrazol-4-yl)benzyl)(cyclopropyl)carbamoyl)piperidin-1-yl)phenoxy)-2-methylpropanoic Acid

ID: ALA4857876

PubChem CID: 156180136

Max Phase: Preclinical

Molecular Formula: C29H34N4O4

Molecular Weight: 502.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)O

Standard InChI:  InChI=1S/C29H34N4O4/c1-29(2,28(35)36)37-26-7-3-6-25(15-26)32-14-4-5-22(19-32)27(34)33(24-12-13-24)18-20-8-10-21(11-9-20)23-16-30-31-17-23/h3,6-11,15-17,22,24H,4-5,12-14,18-19H2,1-2H3,(H,30,31)(H,35,36)

Standard InChI Key:  PQQBYPYGLNGRMA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857876

   ---

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: 502.62

Molecular Weight (Monoisotopic): 502.2580

AlogP: 4.73

#Rotatable Bonds: 9

Polar Surface Area: 98.76

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.23

CX Basic pKa: 4.55

CX LogP: 3.59

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.56

References

1. Wang Z, Zhang M, Luo W, Zhang Y, Ji H..  (2021)  Discovery of 2-(3-(3-Carbamoylpiperidin-1-yl)phenoxy)acetic Acid Derivatives as Novel Small-Molecule Inhibitors of the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction.,  64  (9.0): [PMID:33902288] [10.1021/acs.jmedchem.1c00046]

Source

Source(1):

• Scientific Literature