SID103905304

ID: ALA1966143

PubChem CID: 90660907

Max Phase: Preclinical

Molecular Formula: C24H18N4O4

Molecular Weight: 426.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1c(C)cc2nc3ccccc3n2c1O

Standard InChI:  InChI=1S/C24H18N4O4/c1-13-11-21-25-19-5-3-4-6-20(19)27(21)22(29)17(13)12-18-14(2)26-28(23(18)30)16-9-7-15(8-10-16)24(31)32/h3-12,29H,1-2H3,(H,31,32)

Standard InChI Key:  CIYPTMSDKNRLGL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  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
   10.0742    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    3.7694    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
    2.6014   -0.2006    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
    2.8985    1.1971    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
    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
    3.9604    0.2410    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
    5.6775    2.0192    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
    5.4000    0.7135    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
    7.1457    1.9423    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
    0.1624    1.0256    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
   -0.0925    0.2410    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
    5.2285   -0.0935    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
    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
    9.4067    2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 17  2  0
  3 32  2  0
  4 32  1  0
  5  9  1  0
  5 10  1  0
  5 11  1  0
  6  9  2  0
  6 13  1  0
  7  8  1  0
  7 17  1  0
  7 21  1  0
  8 19  2  0
  9 16  1  0
 10 13  1  0
 10 20  2  0
 11 12  2  0
 12 15  1  0
 18 12  1  0
 13 22  2  0
 14 17  1  0
 14 18  2  3
 14 19  1  0
 15 16  2  0
 15 24  1  0
 19 28  1  0
 20 23  1  0
 21 26  2  0
 21 27  1  0
 22 25  1  0
 23 25  2  0
 26 30  1  0
 27 31  2  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1966143

   4-[5-methyl-4-[(E)-(3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]-3-oxo-1H-pyrazol-2-yl]benzoic acid

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: 426.43

Molecular Weight (Monoisotopic): 426.1328

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 107.50

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.98

CX Basic pKa: 5.92

CX LogP: 2.21

CX LogD: 0.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays