ID: ALA155416

Max Phase: Preclinical

Molecular Formula: C14H17N5O5S

Molecular Weight: 195.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1ncccc1O

Standard InChI:  InChI=1S/C7H9N5O2.C7H8O3S/c8-7(12-14)11-10-4-5-6(13)2-1-3-9-5;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,13-14H,(H3,8,11,12);2-5H,1H3,(H,8,9,10)/b10-4+;

Standard InChI Key:  FUYSRWHZBXYONA-FCVRUTMISA-N

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

Properties

Molecular Weight: 195.18

Molecular Weight (Monoisotopic): 195.0756

AlogP: -0.59

#Rotatable Bonds: 2

Polar Surface Area: 116.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.11

CX Basic pKa: 3.79

CX LogP: 0.12

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.22

Np Likeness Score: -0.62

References

1. Wang PH, Keck JG, Lien EJ, Lai MM..  (1990)  Design, synthesis, testing, and quantitative structure-activity relationship analysis of substituted salicylaldehyde Schiff bases of 1-amino-3-hydroxyguanidine tosylate as new antiviral agents against coronavirus.,  33  (2): [PMID:2153821] [10.1021/jm00164a023]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays