3-Methyl-1-phenyl-1,5-dihydroindeno[2,1-e]pyrazolo[3,4-b]pyrazine

ID: ALA2335085

PubChem CID: 71652871

Max Phase: Preclinical

Molecular Formula: C19H14N4

Molecular Weight: 298.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)Cc1ccccc1-3

Standard InChI:  InChI=1S/C19H14N4/c1-12-17-19(23(22-12)14-8-3-2-4-9-14)21-18-15-10-6-5-7-13(15)11-16(18)20-17/h2-10H,11H2,1H3

Standard InChI Key:  VHJXQYVONIWBFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
   27.8546  -11.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5242  -11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2696  -12.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8252  -13.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6230  -12.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8831  -12.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3300  -11.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4503  -12.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1813  -11.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3741  -11.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9071  -13.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0962  -13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8290  -12.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0088  -12.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7599  -13.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4336  -13.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4117  -14.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6821  -14.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6638  -15.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3701  -15.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0922  -15.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1153  -14.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123  -11.5757    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
 14 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2335085

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

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: 298.35

Molecular Weight (Monoisotopic): 298.1218

AlogP: 3.70

#Rotatable Bonds: 1

Polar Surface Area: 43.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.10

CX Basic pKa: 0.86

CX LogP: 3.55

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -1.17

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