(S)-2-(3-(1-((4-isopropylbenzyloxy)carbonyl)piperidin-3-yl)phenoxy)-2-methylpropanoic acid

ID: ALA4861591

Cas Number: 702681-67-2

PubChem CID: 10433320

Product Number: C137682, Order Now?

Max Phase: Preclinical

Molecular Formula: C26H33NO5

Molecular Weight: 439.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(COC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1

Standard InChI:  InChI=1S/C26H33NO5/c1-18(2)20-12-10-19(11-13-20)17-31-25(30)27-14-6-8-22(16-27)21-7-5-9-23(15-21)32-26(3,4)24(28)29/h5,7,9-13,15,18,22H,6,8,14,16-17H2,1-4H3,(H,28,29)/t22-/m1/s1

Standard InChI Key:  CSLFIHDRJSTULR-JOCHJYFZSA-N

Molfile:  

 
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    9.6769   -4.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   -4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -3.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3846   -3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065   -3.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9400   -3.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  0
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 30 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861591

   1-Piperidinecarboxylic acid, 3-(3-(1-carboxy-1-methylethoxy)phenyl)-, 1-((4-(1-methylethyl)phenyl)methyl) ester, (3S)-

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: 439.55

Molecular Weight (Monoisotopic): 439.2359

AlogP: 5.57

#Rotatable Bonds: 7

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.82

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.65

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