1-[4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenyl]-pyridinium perchlorate

ID: ALA3408993

Chembl Id: CHEMBL3408993

PubChem CID: 118731312

Max Phase: Preclinical

Molecular Formula: C13H12ClN5O8S3

Molecular Weight: 398.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]

Standard InChI:  InChI=1S/C13H12N5O4S3.ClHO4/c14-24(19,20)13-16-15-12(23-13)17-25(21,22)11-6-4-10(5-7-11)18-8-2-1-3-9-18;2-1(3,4)5/h1-9H,(H,15,17)(H2,14,19,20);(H,2,3,4,5)/q+1;/p-1

Standard InChI Key:  PINIWKKIOHMJTQ-UHFFFAOYSA-M

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: 398.47

Molecular Weight (Monoisotopic): 398.0046

AlogP: 0.26

#Rotatable Bonds: 5

Polar Surface Area: 135.99

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.31

CX Basic pKa: ┄

CX LogP: -1.91

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.67

References

1. Haider S, Alam MS, Hamid H..  (2015)  1,3,4-Thiadiazoles: a potent multi targeted pharmacological scaffold.,  92  [PMID:25553540] [10.1016/j.ejmech.2014.12.035]

Source

Source(1):

• Scientific Literature