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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
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 401.23 | Molecular Weight (Monoisotopic): 400.9807 | AlogP: 1.95 | #Rotatable Bonds: 2 |
Polar Surface Area: 81.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.22 | CX Basic pKa: 5.03 | CX LogP: 1.89 | CX LogD: 1.89 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np 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] |