4-(5-(1H-Imidazol-1-yl)-3-methyl-1-phenyl-1H-pyrazol-4-yl)2-amino-6-(2-oxo-2H-chromen-3-yl)nicotinonitrile

ID: ALA3298187

PubChem CID: 90683013

Max Phase: Preclinical

Molecular Formula: C27H21N7O

Molecular Weight: 459.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(/C=C/c2cccc(O)c2)nc(N)c1C#N

Standard InChI:  InChI=1S/C27H21N7O/c1-18-25(27(33-13-12-30-17-33)34(32-18)21-7-3-2-4-8-21)23-15-20(31-26(29)24(23)16-28)11-10-19-6-5-9-22(35)14-19/h2-15,17,35H,1H3,(H2,29,31)/b11-10+

Standard InChI Key:  FITJKFWSLHVIMJ-ZHACJKMWSA-N

Molfile:  

     RDKit          2D

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   16.5963  -28.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3298187

   2-amino-6-[(E)-2-(3-hydroxyphenyl)ethenyl]-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)pyridine-3-carbonitrile

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: 459.51

Molecular Weight (Monoisotopic): 459.1808

AlogP: 4.76

#Rotatable Bonds: 5

Polar Surface Area: 118.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 5.85

CX LogP: 4.36

CX LogD: 4.34

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.21

References

1. Kalaria PN, Satasia SP, Avalani JR, Raval DK..  (2014)  Ultrasound-assisted one-pot four-component synthesis of novel 2-amino-3-cyanopyridine derivatives bearing 5-imidazopyrazole scaffold and their biological broadcast.,  83  [PMID:25010936] [10.1016/j.ejmech.2014.06.071]

Source

Source(1):

• Scientific Literature