4-(3-Iodophenyl)-1-(4-methylimidazol-5-oyl)thiosemicarbazide

ID: ALA5273204

Chembl Id: CHEMBL5273204

Max Phase: Preclinical

Molecular Formula: C12H12IN5OS

Molecular Weight: 401.23

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc[nH]c1C(=O)NNC(=S)Nc1cccc(I)c1

Standard InChI:  InChI=1S/C12H12IN5OS/c1-7-10(15-6-14-7)11(19)17-18-12(20)16-9-4-2-3-8(13)5-9/h2-6H,1H3,(H,14,15)(H,17,19)(H2,16,18,20)

Standard InChI Key:  XPEFOURKQAEHNU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5273204

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Associated Targets(Human)

HS27 (243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Toxoplasma gondii (4585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L929 (3802 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Serum (598 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Brain (4203 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

Calculated Properties

Molecular Weight: 401.23Molecular Weight (Monoisotopic): 400.9807AlogP: 1.95#Rotatable Bonds: 2
Polar Surface Area: 81.84Molecular Species: NEUTRALHBA: 3HBD: 4
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.22CX Basic pKa: 5.03CX LogP: 1.89CX LogD: 1.89
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.35Np Likeness Score: -2.41

References

1. Bekier A, Gatkowska J, Chyb M, Sokołowska J, Chwatko G, Głowacki R, Paneth A, Dzitko K..  (2022)  4-Arylthiosemicarbazide derivatives - Pharmacokinetics, toxicity and anti-Toxoplasma gondii activity in vivo.,  244  [PMID:36274280] [10.1016/j.ejmech.2022.114812]

Source