ID: ALA5285069

Max Phase: Preclinical

Molecular Formula: C9H10N4O3S2

Molecular Weight: 286.34

Associated Items:

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2nnc(NCCCO)s2)s1

Standard InChI:  InChI=1S/C9H10N4O3S2/c14-5-1-4-10-9-12-11-8(18-9)6-2-3-7(17-6)13(15)16/h2-3,14H,1,4-5H2,(H,10,12)

Standard InChI Key:  UUYVFPCSNJCQSE-UHFFFAOYSA-N

Associated Targets(non-human)

Leishmania major 2877 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 286.34Molecular Weight (Monoisotopic): 286.0194AlogP: 1.97#Rotatable Bonds: 6
Polar Surface Area: 101.18Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.78CX Basic pKa: 0.06CX LogP: 1.18CX LogD: 1.18
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.48Np Likeness Score: -2.09

References

1. Kapil S, Singh PK, Silakari O..  (2018)  An update on small molecule strategies targeting leishmaniasis.,  157  [PMID:30099256] [10.1016/j.ejmech.2018.08.012]

Source