N-(4-((2-(cyclopropanecarboxamido)pyridin-4-yl)oxy)-2,3-dimethylphenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

ID: ALA4551490

PubChem CID: 138393291

Product Number: R613202, Order Now?

Max Phase: Preclinical

Molecular Formula: C29H25FN4O4

Molecular Weight: 512.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C

Standard InChI:  InChI=1S/C29H25FN4O4/c1-17-18(2)25(38-22-13-14-31-26(16-22)33-27(35)19-5-6-19)12-11-24(17)32-28(36)23-4-3-15-34(29(23)37)21-9-7-20(30)8-10-21/h3-4,7-16,19H,5-6H2,1-2H3,(H,32,36)(H,31,33,35)

Standard InChI Key:  PETCZXAONWLUFT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4551490

   RIPK3 inhibitor 18

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: 512.54

Molecular Weight (Monoisotopic): 512.1860

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 102.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.90

CX Basic pKa: 4.91

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.64

References

1. Hart AC, Abell L, Guo J, Mertzman ME, Padmanabha R, Macor JE, Chaudhry C, Lu H, O'Malley K, Shaw PJ, Weigelt C, Pokross M, Kish K, Kim KS, Cornelius L, Douglas AE, Calambur D, Zhang P, Carpenter B, Pitts WJ..  (2020)  Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage.,  11  (3): [PMID:32184955] [10.1021/acsmedchemlett.9b00065]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library