5-(4-(4-(2H-tetrazol-5-yl)pyridin-2-yl)-1-methyl-1H-imidazol-5-yl)-2-fluoro-N-phenylbenzamide

ID: ALA4294755

PubChem CID: 90407384

Max Phase: Preclinical

Molecular Formula: C23H17FN8O

Molecular Weight: 440.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)Nc2ccccc2)c1

Standard InChI:  InChI=1S/C23H17FN8O/c1-32-13-26-20(19-12-15(9-10-25-19)22-28-30-31-29-22)21(32)14-7-8-18(24)17(11-14)23(33)27-16-5-3-2-4-6-16/h2-13H,1H3,(H,27,33)(H,28,29,30,31)

Standard InChI Key:  JUOZTTXGXKVWCW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   22.5335   -6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5335   -5.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7489   -5.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2599   -5.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7849   -5.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1974   -6.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224   -6.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4349   -5.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224   -5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5063   -3.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915   -3.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9625   -4.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4933   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7949   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9874   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4336   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6897   -4.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7326   -2.1050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3481   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1548   -2.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0947   -1.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7080   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5117   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0647   -1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0001   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4506   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  4  1  0
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  6  7  2  0
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  9  5  1  0
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 20 21  2  0
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  4 18  1  0
 21 24  1  0
 20 25  1  0
 25 26  1  0
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 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4294755

   2-fluoro-5-[3-methyl-5-[4-(2H-tetrazol-5-yl)pyridin-2-yl]imidazol-4-yl]-N-phenylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.44

Molecular Weight (Monoisotopic): 440.1509

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 114.27

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.84

CX Basic pKa: 2.82

CX LogP: 3.94

CX LogD: 2.67

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.74

References

1.  (2016)  Histone demethylase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data