SID49680715

ID: ALA3211843

PubChem CID: 9614697

Max Phase: Preclinical

Molecular Formula: C12H9ClN4O2

Molecular Weight: 276.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1

Standard InChI:  InChI=1S/C12H9ClN4O2/c13-10-5-6-11(17-15-10)16-14-7-8-1-3-9(4-2-8)12(18)19/h1-7H,(H,16,17)(H,18,19)/b14-7+

Standard InChI Key:  YOZKAXWBSRJVDP-VGOFMYFVSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
  -10.1291   -1.3717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939   -0.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7903   -1.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0919   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8007    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0971    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 19  2  0
  3 19  1  0
  4  6  2  0
  4  8  1  0
  5  7  1  0
  5  8  1  0
  6 11  1  0
  7 18  2  0
  8 12  2  0
  9 14  2  0
  9 15  1  0
  9 19  1  0
 10 16  2  0
 10 17  1  0
 10 18  1  0
 11 13  2  0
 12 13  1  0
 14 16  1  0
 15 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3211843

   4-[(E)-[(6-chloropyridazin-3-yl)hydrazinylidene]methyl]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: 276.68

Molecular Weight (Monoisotopic): 276.0414

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 87.47

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.04

CX Basic pKa: 3.17

CX LogP: 2.28

CX LogD: -0.50

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays