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

ID: ALA3298188

PubChem CID: 90683014

Max Phase: Preclinical

Molecular Formula: C28H23N7O

Molecular Weight: 473.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2c(-c3cc(/C=C/c4cccc(O)c4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1

Standard InChI:  InChI=1S/C28H23N7O/c1-18-16-34(17-31-18)28-26(19(2)33-35(28)22-8-4-3-5-9-22)24-14-21(32-27(30)25(24)15-29)12-11-20-7-6-10-23(36)13-20/h3-14,16-17,36H,1-2H3,(H2,30,32)/b12-11+

Standard InChI Key:  ZTILZVUHADWMBQ-VAWYXSNFSA-N

Molfile:  

     RDKit          2D

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   24.4092  -28.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6628  -29.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1275  -29.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3298188

   2-amino-6-[(E)-2-(3-hydroxyphenyl)ethenyl]-4-[3-methyl-5-(4-methylimidazol-1-yl)-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: 473.54

Molecular Weight (Monoisotopic): 473.1964

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 118.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.75

CX Basic pKa: 5.72

CX LogP: 4.50

CX LogD: 4.47

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.01

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