(7-(2-fluoro-4-(1H-pyrazol-1-yl)phenylamino)-1,6-naphthyridin-2-yl)(1-methylpiperidin-4-yl)methanone

ID: ALA4878160

PubChem CID: 156212798

Max Phase: Preclinical

Molecular Formula: C24H23FN6O

Molecular Weight: 430.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(C(=O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1

Standard InChI:  InChI=1S/C24H23FN6O/c1-30-11-7-16(8-12-30)24(32)21-5-3-17-15-26-23(14-22(17)28-21)29-20-6-4-18(13-19(20)25)31-10-2-9-27-31/h2-6,9-10,13-16H,7-8,11-12H2,1H3,(H,26,29)

Standard InChI Key:  RXIDUFNLDXNCEK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.6920   -4.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4017   -3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3988   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6902   -2.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9840   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9862   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2803   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5716   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5733   -3.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2798   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8638   -2.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1562   -2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4498   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7426   -2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7423   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4551   -4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1593   -3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1050   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8142   -2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8147   -3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5199   -4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2285   -3.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2274   -2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5177   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1019   -1.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9362   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8686   -4.0207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373   -4.0257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2903   -3.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7444   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1541   -5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9531   -4.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  1  0
  6  7  2  0
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  9 10  1  0
 10  5  2  0
  8 11  1  0
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 12 13  2  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 22 26  1  0
 17 27  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 28  1  0
 15 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878160

   ---

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: 430.49

Molecular Weight (Monoisotopic): 430.1917

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 75.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.98

CX LogP: 3.61

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.95

References

1. Sabnis RW..  (2021)  Novel Substituted 1,6-Naphthyridines as CDK 5 Inhibitors for Treating Kidney Diseases.,  12  (9.0): [PMID:34531944] [10.1021/acsmedchemlett.1c00424]

Source

Source(1):

• Scientific Literature