6-(3,4-dimethoxyphenyl)-4-(1-methyl-1H-pyrrol-2-yl)-1-nitroso-2-oxo-1,2-dihydropyridine-3-carbonitrile

ID: ALA2235182

PubChem CID: 45029464

Max Phase: Preclinical

Molecular Formula: C19H16N4O4

Molecular Weight: 364.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2N=O)cc1OC

Standard InChI:  InChI=1S/C19H16N4O4/c1-22-8-4-5-15(22)13-10-16(23(21-25)19(24)14(13)11-20)12-6-7-17(26-2)18(9-12)27-3/h4-10H,1-3H3

Standard InChI Key:  NULDHLJUAZHPMG-UHFFFAOYSA-N

Molfile:  

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   21.9295   -3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6376   -3.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3472   -3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3444   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6358   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6374   -4.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3450   -4.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0556   -3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7545   -1.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2234   -3.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5157   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8071   -4.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2899   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0350   -0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2178   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9677   -0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1913   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1010   -3.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1020   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0996   -4.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3917   -4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0
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  6 18  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2235182

   6-(3,4-Dimethoxyphenyl)-4-(1-methylpyrrol-2-yl)-1-nitroso-2-oxopyridine-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: 364.36

Molecular Weight (Monoisotopic): 364.1172

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 98.61

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.78

References

1. Rostom SAF, Faidallah HM, Al-Saadi MS.  (2011)  A facile synthesis of some 3-cyano-1,4,6-trisubstituted-2(1H)-pyridinones and their biological evaluation as anticancer agents,  20  (8): [10.1007/s00044-010-9469-0]

Source

Source(1):

• Scientific Literature