N-((4-(1H-indazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazole-2-fyl)methyl)-3-fluoroaniline

ID: ALA4778963

PubChem CID: 162661953

Max Phase: Preclinical

Molecular Formula: C23H19FN6

Molecular Weight: 398.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1

Standard InChI:  InChI=1S/C23H19FN6/c1-14-4-2-7-20(27-14)23-22(15-8-9-19-16(10-15)12-26-30-19)28-21(29-23)13-25-18-6-3-5-17(24)11-18/h2-12,25H,13H2,1H3,(H,26,30)(H,28,29)

Standard InChI Key:  JXKHBWPSMRRQQD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   23.0420   -3.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7517   -3.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7489   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0403   -2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3340   -3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3352   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5590   -2.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0780   -2.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5571   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4601   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5428   -4.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3424   -4.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7499   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2021   -3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9351   -5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1621   -4.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5547   -5.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7238   -6.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5056   -6.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1097   -5.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6778   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5625   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8936   -3.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7062   -3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1841   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9960   -3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3279   -2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8418   -2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0317   -2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1703   -1.5103    0.0000 F   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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 19 21  1  0
 13 22  1  0
 22 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
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778963

   ---

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: 398.45

Molecular Weight (Monoisotopic): 398.1655

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 82.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.87

CX Basic pKa: 4.62

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.88

References

1. Liu YY,Guo Z,Wang JY,Wang HM,Da Qi J,Ma J,Piao HR,Jin CH,Jin X.  (2021)  Synthesis and evaluation of the epithelial-to- mesenchymal inhibitory activity of indazole-derived imidazoles as dual ALK5/p38α MAP inhibitors.,  216  [PMID:33677350] [10.1016/j.ejmech.2021.113311]

Source

Source(1):

• Scientific Literature