ID: ALA2377020

Max Phase: Preclinical

Molecular Formula: C11H9N7O3S2

Molecular Weight: 351.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1c(/N=N/c2ccccc2)c(=O)nc2sc(S(N)(=O)=O)nn12

Standard InChI:  InChI=1S/C11H9N7O3S2/c12-8-7(16-15-6-4-2-1-3-5-6)9(19)14-10-18(8)17-11(22-10)23(13,20)21/h1-5H,12H2,(H2,13,20,21)/b16-15+

Standard InChI Key:  QRMKFXBVLFFBNC-FOCLMDBBSA-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: 351.37

Molecular Weight (Monoisotopic): 351.0208

AlogP: 0.80

#Rotatable Bonds: 3

Polar Surface Area: 158.16

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.13

CX Basic pKa:

CX LogP: 1.23

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.48

References

1. El-Gohary NS, Shaaban MI..  (2013)  Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles.,  63  [PMID:23474904] [10.1016/j.ejmech.2013.02.010]

Source

Source(1):

• Scientific Literature