SID14742822

ID: ALA3214072

PubChem CID: 5930265

Max Phase: Preclinical

Molecular Formula: C12H14N4O2

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=N/NC(=O)Cn2nccc2C)o1

Standard InChI:  InChI=1S/C12H14N4O2/c1-9-5-6-14-16(9)8-12(17)15-13-7-11-4-3-10(2)18-11/h3-7H,8H2,1-2H3,(H,15,17)/b13-7+

Standard InChI Key:  YNPAHIMZCXEOLG-NTUHNPAUSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    5.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    8.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    7.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    5.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    3.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    9.5018    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
   -2.6111    7.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    9.8085    0.0000 C   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
   -6.2687    8.5069    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
   -0.0031    2.7742    0.0000 C   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
   -3.1612   10.3026    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
  1  8  1  0
  1 12  1  0
  2 10  2  0
  3  4  1  0
  3  7  1  0
  3  9  1  0
  4 13  2  0
  5  6  1  0
  5 10  1  0
  6 15  2  0
  7 11  2  0
  7 17  1  0
  8 14  2  0
  8 15  1  0
  9 10  1  0
 11 13  1  0
 12 16  2  0
 12 18  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214072

   (5-Methyl-pyrazol-1-yl)-acetic acid [1-(5-methyl-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: 246.27

Molecular Weight (Monoisotopic): 246.1117

AlogP: 1.24

#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: 0.67

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -2.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays