3-Methyl-1-phenylindeno[2,1-e]pyrazolo[3,4-b]pyrazin-5(1H)-one

ID: ALA2335087

PubChem CID: 71720055

Max Phase: Preclinical

Molecular Formula: C19H12N4O

Molecular Weight: 312.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)C(=O)c1ccccc1-3

Standard InChI:  InChI=1S/C19H12N4O/c1-11-15-19(23(22-11)12-7-3-2-4-8-12)21-16-13-9-5-6-10-14(13)18(24)17(16)20-15/h2-10H,1H3

Standard InChI Key:  PFFVPAPADSTAAR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
    4.9403   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -3.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -4.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -4.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -3.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -3.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -4.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -4.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -5.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -5.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -6.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -6.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -5.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0
  2  1  1  0
  1  9  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  9 10  1  0
 10 13  2  0
 12 11  2  0
 11  8  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 16 17  1  0
  1 23  2  0
 14 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2335087

   12-Methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-one

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: 312.33

Molecular Weight (Monoisotopic): 312.1011

AlogP: 3.34

#Rotatable Bonds: 1

Polar Surface Area: 60.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.86

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -0.92

References

1. El-Emary T, El-Kashef H..  (2013)  First synthesis and biological evaluation of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one and related derivatives.,  62  [PMID:23416189] [10.1016/j.ejmech.2013.01.025]

Source

Source(1):

• Scientific Literature