ID: ALA488258

Max Phase: Preclinical

Molecular Formula: C11H9N7O4S

Molecular Weight: 335.31

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-77393
Synonyms from Alternative Forms(1):

Canonical SMILES:  NS(=O)(=O)c1ccc(/N=N/c2nc3nc(O)nc(O)c3[nH]2)cc1

Standard InChI:  InChI=1S/C11H9N7O4S/c12-23(21,22)6-3-1-5(2-4-6)17-18-10-13-7-8(14-10)15-11(20)16-9(7)19/h1-4H,(H2,12,21,22)(H3,13,14,15,16,19,20)/b18-17+

Standard InChI Key:  WRIWGGIOJCHIRO-ISLYRVAYSA-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: 335.31

Molecular Weight (Monoisotopic): 335.0437

AlogP: 0.83

#Rotatable Bonds: 3

Polar Surface Area: 179.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 2.02

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.09

References

1. Welch KT, Turner TA, Preast CE..  (2008)  Rational design of novel glycomimetics: inhibitors of concanavalin A.,  18  (24): [PMID:18990567] [10.1016/j.bmcl.2008.09.095]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays