N-[3,5-dimethyl-4-(4-pyridyloxy)phenyl]-1-(4-fluorophenyl)-2-oxo-pyridine-3-carboxamide

ID: ALA4542026

PubChem CID: 155551127

Max Phase: Preclinical

Molecular Formula: C25H20FN3O3

Molecular Weight: 429.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccncc1

Standard InChI:  InChI=1S/C25H20FN3O3/c1-16-14-19(15-17(2)23(16)32-21-9-11-27-12-10-21)28-24(30)22-4-3-13-29(25(22)31)20-7-5-18(26)6-8-20/h3-15H,1-2H3,(H,28,30)

Standard InChI Key:  KUDLEBZUOBVRGB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.5413  -15.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2493  -14.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9576  -15.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9576  -15.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2519  -16.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5413  -15.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8332  -16.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8332  -17.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5412  -17.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5401  -18.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8317  -18.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1235  -18.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1208  -17.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2519  -17.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657  -14.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657  -13.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3737  -13.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3737  -12.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0859  -12.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7940  -12.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7940  -13.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0859  -13.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0859  -14.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5021  -13.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2104  -13.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9190  -13.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9190  -14.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2129  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5021  -14.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6270  -15.0911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.9576  -13.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8332  -14.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
  5 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 22 21  1  0
 17 22  1  0
 22 23  2  0
 24 21  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 28 27  1  0
 29 28  2  0
 24 29  1  0
 27 30  1  0
 16 31  2  0
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4542026

   ---

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: 429.45

Molecular Weight (Monoisotopic): 429.1489

AlogP: 5.03

#Rotatable Bonds: 5

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.69

CX Basic pKa: 5.95

CX LogP: 4.37

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.59

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]

Source

Source(1):

• Scientific Literature