2-(3-(3-(Cyclopropyl(4-(furan-2-yl)benzyl)carbamoyl)piperidin-1-yl)phenoxy)-2-methylpropanoic Acid

ID: ALA4860163

PubChem CID: 156180019

Max Phase: Preclinical

Molecular Formula: C30H34N2O5

Molecular Weight: 502.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccco4)cc3)C3CC3)C2)c1)C(=O)O

Standard InChI:  InChI=1S/C30H34N2O5/c1-30(2,29(34)35)37-26-8-3-7-25(18-26)31-16-4-6-23(20-31)28(33)32(24-14-15-24)19-21-10-12-22(13-11-21)27-9-5-17-36-27/h3,5,7-13,17-18,23-24H,4,6,14-16,19-20H2,1-2H3,(H,34,35)

Standard InChI Key:  RHMWPBQXMGTTNW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4860163

   ---

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: 502.61

Molecular Weight (Monoisotopic): 502.2468

AlogP: 5.60

#Rotatable Bonds: 9

Polar Surface Area: 83.22

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.18

CX Basic pKa: 4.55

CX LogP: 4.36

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.43

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