tert-Butyl 2-(3-(3-(cyclopropyl(4-(thiophen-2-yl)benzyl)carbamoyl)piperidin-1-yl)phenoxy)-2-methylpropanoate

ID: ALA4861802

PubChem CID: 156180146

Max Phase: Preclinical

Molecular Formula: C34H42N2O4S

Molecular Weight: 574.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1

Standard InChI:  InChI=1S/C34H42N2O4S/c1-33(2,3)40-32(38)34(4,5)39-29-11-6-10-28(21-29)35-19-7-9-26(23-35)31(37)36(27-17-18-27)22-24-13-15-25(16-14-24)30-12-8-20-41-30/h6,8,10-16,20-21,26-27H,7,9,17-19,22-23H2,1-5H3

Standard InChI Key:  ABDQLSSEUUOPSE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861802

   ---

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: 574.79

Molecular Weight (Monoisotopic): 574.2865

AlogP: 7.32

#Rotatable Bonds: 9

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.84

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.58

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