SID14743145

ID: ALA3214052

PubChem CID: 6880038

Max Phase: Preclinical

Molecular Formula: C11H12N4O2

Molecular Weight: 232.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccnn1CC(=O)N/N=C/c1ccco1

Standard InChI:  InChI=1S/C11H12N4O2/c1-9-4-5-13-15(9)8-11(16)14-12-7-10-3-2-6-17-10/h2-7H,8H2,1H3,(H,14,16)/b12-7+

Standard InChI Key:  DHKUIWIQNKUKGL-KPKJPENVSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -8.8655   -5.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -3.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -3.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8796   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -4.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6034   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2337   -4.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0717   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2  9  2  0
  3  4  1  0
  3  7  1  0
  3  8  1  0
  4 12  2  0
  5  6  1  0
  5  9  1  0
  6 13  2  0
  7 10  2  0
  7 15  1  0
  8  9  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 14 17  1  0
 16 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214052

   (5-Methyl-pyrazol-1-yl)-acetic acid [1-furan-2-yl-meth-(E)-ylidene]-hydrazide

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: 232.24

Molecular Weight (Monoisotopic): 232.0960

AlogP: 0.93

#Rotatable Bonds: 4

Polar Surface Area: 72.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.58

CX Basic pKa: 2.87

CX LogP: 0.47

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -3.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays