ID: ALA4861432

Max Phase: Preclinical

Molecular Formula: C20H19N7O3S

Molecular Weight: 437.49

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1ccc(-n2c(SCCn3c([N+](=O)[O-])cnc3C)nnc2-c2cccnc2)cc1

Standard InChI:  InChI=1S/C20H19N7O3S/c1-14-22-13-18(27(28)29)25(14)10-11-31-20-24-23-19(15-4-3-9-21-12-15)26(20)16-5-7-17(30-2)8-6-16/h3-9,12-13H,10-11H2,1-2H3

Standard InChI Key:  BLHBRCXSAYOYSQ-UHFFFAOYSA-N

Associated Targets(non-human)

Clostridium sporogenes 139 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Entamoeba histolytica 2676 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Giardia intestinalis 1290 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 437.49Molecular Weight (Monoisotopic): 437.1270AlogP: 3.54#Rotatable Bonds: 8
Polar Surface Area: 113.79Molecular Species: NEUTRALHBA: 10HBD: 0
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.98CX LogP: 2.54CX LogD: 2.54
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.23Np Likeness Score: -2.29

References

1. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM..  (2021)  Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective.,  210  [PMID:33234343] [10.1016/j.ejmech.2020.112994]

Source