ID: ALA4632594

Max Phase: Preclinical

Molecular Formula: C11H10N6O4S

Molecular Weight: 322.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CSc1nc2n(n1)C(c1ccc(O)c(O)c1)C([N+](=O)[O-])=NN2

Standard InChI:  InChI=1S/C11H10N6O4S/c1-22-11-12-10-14-13-9(17(20)21)8(16(10)15-11)5-2-3-6(18)7(19)4-5/h2-4,8,18-19H,1H3,(H,12,14,15)

Standard InChI Key:  BVSIKSKWDNSJBT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 322.31

Molecular Weight (Monoisotopic): 322.0484

AlogP: 1.02

#Rotatable Bonds: 2

Polar Surface Area: 138.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.18

CX Basic pKa: 0.16

CX LogP: 2.67

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.32

Np Likeness Score: -1.10

References

1. Ulomskiy EN, Ivanova AV, Gorbunov EB, Esaulkova IL, Slita AV, Sinegubova EO, Voinkov EK, Drokin RA, Butorin II, Gazizullina ER, Gerasimova EL, Zarubaev VV, Rusinov VL..  (2020)  Synthesis and biological evaluation of 6-nitro-1,2,4-triazoloazines containing polyphenol fragments possessing antioxidant and antiviral activity.,  30  (13): [PMID:32360104] [10.1016/j.bmcl.2020.127216]

Source

Source(1):

• Scientific Literature