SID17409106

ID: ALA3214135

PubChem CID: 9563532

Max Phase: Preclinical

Molecular Formula: C12H10N2O3S

Molecular Weight: 262.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccsc1)c1cc(O)cc(O)c1

Standard InChI:  InChI=1S/C12H10N2O3S/c15-10-3-9(4-11(16)5-10)12(17)14-13-6-8-1-2-18-7-8/h1-7,15-16H,(H,14,17)/b13-6+

Standard InChI Key:  VWJMHCKDGMHNQQ-AWNIVKPZSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -7.5445   -6.5046    0.0000 S   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
    0.0000    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.7570    0.0000 N   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
   -2.5972   -1.5031    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
    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
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -6.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272   -7.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7944   -7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  1 18  1  0
  2  8  2  0
  3 11  1  0
  4 12  1  0
  5  6  1  0
  5  8  1  0
  6 15  2  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  9 12  1  0
 10 11  2  0
 11 13  1  0
 12 13  2  0
 14 15  1  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214135

   3,5-dihydroxy-N'-(3-thienylmethylene)benzohydrazide

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: 262.29

Molecular Weight (Monoisotopic): 262.0412

AlogP: 1.92

#Rotatable Bonds: 3

Polar Surface Area: 81.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.49

CX Basic pKa: 0.83

CX LogP: 2.14

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays