Thidiazuron

ID: ALA505661

Chembl Id: CHEMBL505661

Cas Number: 51707-55-2

PubChem CID: 40087

Product Number: T100900M

Max Phase: Preclinical

Molecular Formula: C9H8N4OS

Molecular Weight: 220.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Thidiazuron | THIDIAZURON|51707-55-2|1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea|1-phenyl-3-(thiadiazol-5-yl)urea|Urea, N-phenyl-N'-1,2,3-thiadiazol-5-yl-|Thidiauron|N-Phenyl-N'-1,2,3-thiadiazol-5-ylurea|0091WH7STF|CHEMBL505661|Defolit|DTXSID0032651|CHEBI:81977|Dropp|MFCD00078723|TDZ|Caswell No. 659A|Thidiazuron [ANSI:BSI:ISO]|SN 49537|EINECS 257-356-7|EPA Pesticide Chemical Code 120301|C9H8N4OS|BRN 1078092|UNII-0091WH7STF|Thidiazuran|(N-1,2,3-Thiadiazolyl-5)-N'-phenylurea|N-Phenyl-N'-1,2,3-thiadiazoShow More

Canonical SMILES:  O=C(Nc1ccccc1)Nc1cnns1

Standard InChI:  InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

Standard InChI Key:  HFCYZXMHUIHAQI-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA505661

    THIDIAZURON

Associated Targets(Human)

FAAH Tchem Anandamide amidohydrolase (3465 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

AHK4 Histidine kinase (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AHK3 Histidine kinase (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CKX2 Cytokinin dehydrogenase 2 (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nicotiana tabacum (382 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Amaranthus (163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Triticum aestivum (1582 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nr1i2 Nuclear receptor subfamily 1 group I member 2 (641 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (11336 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 220.26Molecular Weight (Monoisotopic): 220.0419AlogP: 2.18#Rotatable Bonds: 2
Polar Surface Area: 66.91Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.23CX Basic pKa: CX LogP: 1.87CX LogD: 0.92
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.81Np Likeness Score: -2.05

References

1. Zatloukal M, Gemrotová M, Dolezal K, Havlícek L, Spíchal L, Strnad M..  (2008)  Novel potent inhibitors of A. thaliana cytokinin oxidase/dehydrogenase.,  16  (20): [PMID:18818088] [10.1016/j.bmc.2008.09.008]
2. Vincent F, Nguyen MT, Emerling DE, Kelly MG, Duncton MA..  (2009)  Mining biologically-active molecules for inhibitors of fatty acid amide hydrolase (FAAH): identification of phenmedipham and amperozide as FAAH inhibitors.,  19  (23): [PMID:19850474] [10.1016/j.bmcl.2009.09.086]
3. PubChem BioAssay data set, 
4. PubChem BioAssay data set, 
5. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]
6. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani.  (2020)  Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen,  [10.6019/CHEMBL4495564]
7. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen.  (2020)  Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort,  [10.6019/CHEMBL4495565]