ID: ALA157672

Max Phase: Preclinical

Molecular Formula: C16H17ClN4O6S

Molecular Weight: 256.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)O)cc1.N/C(=N\O)N/N=C/c1cc2c(cc1Cl)OCO2

Standard InChI:  InChI=1S/C9H9ClN4O3.C7H8O3S/c10-6-2-8-7(16-4-17-8)1-5(6)3-12-13-9(11)14-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,15H,4H2,(H3,11,13,14);2-5H,1H3,(H,8,9,10)/b12-3+;

Standard InChI Key:  AKQYTBADLAGCDB-QXKVDVGOSA-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: 256.65

Molecular Weight (Monoisotopic): 256.0363

AlogP: 0.70

#Rotatable Bonds: 2

Polar Surface Area: 101.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.08

CX Basic pKa: 3.24

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.31

Np Likeness Score: -1.00

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