SID26659642

ID: ALA1604731

PubChem CID: 948511

Max Phase: Preclinical

Molecular Formula: C12H12N4O3

Molecular Weight: 260.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1N=Nc1c(C)n[nH]c1O

Standard InChI:  InChI=1S/C12H12N4O3/c1-7-10(11(17)16-13-7)15-14-9-6-4-3-5-8(9)12(18)19-2/h3-6H,1-2H3,(H2,13,16,17)

Standard InChI Key:  SITDVXWEAFRMNH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.1910    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -3.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -2.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -2.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -2.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -4.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 13  1  0
  2 19  1  0
  3 13  2  0
  4  5  2  3
  4  8  1  0
  5  9  1  0
  6  7  1  0
  6 10  1  0
  7 11  2  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 14  2  0
 11 18  1  0
 12 13  1  0
 12 15  2  0
 14 16  1  0
 15 17  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604731

   methyl 2-[(2Z)-2-(3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]benzoate

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: 260.25

Molecular Weight (Monoisotopic): 260.0909

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 99.93

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.57

CX Basic pKa: 1.42

CX LogP: 1.71

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays