SID103905301

ID: ALA1999126

PubChem CID: 90661076

Max Phase: Preclinical

Molecular Formula: C24H17N5O2

Molecular Weight: 407.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O

Standard InChI:  InChI=1S/C24H17N5O2/c1-14-17(12-18-15(2)27-29(24(18)31)16-8-4-3-5-9-16)23(30)28-21-11-7-6-10-20(21)26-22(28)19(14)13-25/h3-12,30H,1-2H3

Standard InChI Key:  ZPHAPKWGRXVJQR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    1.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8131    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530    2.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 17  2  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4  8  2  0
  4 14  1  0
  5  6  1  0
  5 17  1  0
  5 22  1  0
  6 19  2  0
  7 21  3  0
  8 12  1  0
  9 11  2  0
 10 14  1  0
 10 18  2  0
 11 13  1  0
 16 11  1  0
 12 13  2  0
 12 21  1  0
 13 23  1  0
 14 20  2  0
 15 16  2  3
 15 17  1  0
 15 19  1  0
 18 24  1  0
 19 26  1  0
 20 25  1  0
 22 27  2  0
 22 28  1  0
 24 25  2  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1999126

   (2E)-3-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-1-oxopyrido[1,2-a]benzimidazole-4-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: 407.43

Molecular Weight (Monoisotopic): 407.1382

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 93.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: 4.06

CX LogP: 3.93

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays