N-Cyclopropyl-1-(3-((1-((4-methoxyphenyl)sulfonamido)-2-methyl-1-oxopropan-2-yl)oxy)phenyl)-N-(4-(thiophen-2-yl)benzyl)piperidine-3-carboxamide

ID: ALA4859967

PubChem CID: 164617144

Max Phase: Preclinical

Molecular Formula: C37H41N3O6S2

Molecular Weight: 687.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)cc1

Standard InChI:  InChI=1S/C37H41N3O6S2/c1-37(2,36(42)38-48(43,44)33-19-17-31(45-3)18-20-33)46-32-9-4-8-30(23-32)39-21-5-7-28(25-39)35(41)40(29-15-16-29)24-26-11-13-27(14-12-26)34-10-6-22-47-34/h4,6,8-14,17-20,22-23,28-29H,5,7,15-16,21,24-25H2,1-3H3,(H,38,42)

Standard InChI Key:  XJFRRLGBXWJOBG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859967

   ---

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: 687.88

Molecular Weight (Monoisotopic): 687.2437

AlogP: 6.49

#Rotatable Bonds: 12

Polar Surface Area: 105.25

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.15

CX Basic pKa: 3.55

CX LogP: 6.02

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -1.65

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