ID: ALA2419780

Max Phase: Preclinical

Molecular Formula: C13H12N3NaO4S2

Molecular Weight: 339.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1cc(/C=C/c2ccc(OS(=O)(=O)[O-])cc2)nc(N)n1.[Na+]

Standard InChI:  InChI=1S/C13H13N3O4S2.Na/c1-21-12-8-10(15-13(14)16-12)5-2-9-3-6-11(7-4-9)20-22(17,18)19;/h2-8H,1H3,(H2,14,15,16)(H,17,18,19);/q;+1/p-1/b5-2+;

Standard InChI Key:  SJJKOHIQGMDYSB-DPZBITMOSA-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

Properties

Molecular Weight: 339.40

Molecular Weight (Monoisotopic): 339.0347

AlogP: 2.13

#Rotatable Bonds: 5

Polar Surface Area: 115.40

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.25

CX Basic pKa: 4.21

CX LogP: -0.22

CX LogD: 0.54

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -0.21

References

1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S..  (2013)  Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents.,  23  (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060]

Source

Source(1):

• Scientific Literature