3-((4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-hydroxypropanamide

ID: ALA5268292

Max Phase: Preclinical

Molecular Formula: C10H12N6O2S

Molecular Weight: 280.31

Names and Identifiers

Canonical SMILES:  Nn1c(SCCC(=O)NO)nnc1-c1cccnc1

Standard InChI:  InChI=1S/C10H12N6O2S/c11-16-9(7-2-1-4-12-6-7)13-14-10(16)19-5-3-8(17)15-18/h1-2,4,6,18H,3,5,11H2,(H,15,17)

Standard InChI Key:  ZBXIAQASDUAMFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.2975    0.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    1.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -1.4236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  0
  5  4  2  0
  1  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  3 13  1  0
 14  2  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5268292

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.31

Molecular Weight (Monoisotopic): 280.0742

AlogP: 0.04

#Rotatable Bonds: 5

Polar Surface Area: 118.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 3.89

CX LogP: -1.15

CX LogD: -1.16

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.31

Np Likeness Score: -2.51

References

1. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature