SID26666808

ID: ALA3214446

Cas Number: 613248-37-6

PubChem CID: 6880380

Max Phase: Preclinical

Molecular Formula: C12H9N5OS

Molecular Weight: 271.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Sc1nnc(-c2ccccn2)n1/N=C/c1ccco1

Standard InChI:  InChI=1S/C12H9N5OS/c19-12-16-15-11(10-5-1-2-6-13-10)17(12)14-8-9-4-3-7-18-9/h1-8H,(H,16,19)/b14-8+

Standard InChI Key:  LRTCEGYIQOZDHH-RIYZIHGNSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1467   -1.8742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502    3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    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
    5.6819    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.5249    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
    4.9731    3.6121    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
    7.1843    4.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 13  1  0
  2 18  1  0
  3  6  1  0
  3  8  1  0
  3  9  1  0
  4  5  1  0
  4  8  2  0
  5  9  2  0
  6 12  2  0
  7 10  1  0
  7 14  2  0
  8 10  1  0
 10 11  2  0
 11 15  1  0
 12 13  1  0
 13 16  2  0
 14 17  1  0
 15 17  2  0
 16 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214446

   4-[(E)-furan-2-ylmethylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

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: 271.31

Molecular Weight (Monoisotopic): 271.0528

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 69.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.15

CX Basic pKa: 0.31

CX LogP: 1.40

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: -2.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays