N-(2-methyl-5-(6-(trifluoromethyl)nicotinamido)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide

ID: ALA4874374

PubChem CID: 164626758

Max Phase: Preclinical

Molecular Formula: C22H16F3N5O2

Molecular Weight: 439.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnn2ccccc12

Standard InChI:  InChI=1S/C22H16F3N5O2/c1-13-5-7-15(28-20(31)14-6-8-19(26-11-14)22(23,24)25)10-17(13)29-21(32)16-12-27-30-9-3-2-4-18(16)30/h2-12H,1H3,(H,28,31)(H,29,32)

Standard InChI Key:  SYMFIVJOCIHNBK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   21.1825   -9.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9971   -9.6947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5865   -8.9882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199   -8.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2280   -8.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9377   -8.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9348   -7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2262   -6.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8133   -6.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126   -8.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1058   -8.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972   -8.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460   -8.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6489   -8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008   -8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075   -9.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5068   -9.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2555  -10.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8014  -10.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6021  -10.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8569   -9.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531   -8.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0614   -8.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0581   -9.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7656   -9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4736   -9.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4697   -8.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7616   -8.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1076   -7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -7.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849  -10.5128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 13 15  1  0
 15 16  2  0
 16 18  1  0
 17 13  2  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12 30  2  0
 23 31  2  0
 27  1  1  0
  1 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874374

   ---

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: 439.40

Molecular Weight (Monoisotopic): 439.1256

AlogP: 4.56

#Rotatable Bonds: 4

Polar Surface Area: 88.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.14

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -2.19

References

1. Lee JW, Park J, Kim J, Kim J, Choi C, Min KH..  (2021)  Discovery of potent colony-stimulating factor 1 receptor inhibitors by replacement of hinge-binder moieties.,  216  [PMID:33689933] [10.1016/j.ejmech.2021.113298]

Source

Source(1):

• Scientific Literature