DNDI1246788

ID: ALA1898102

Chembl Id: CHEMBL1898102

Cas Number: 105512-06-9

PubChem CID: 92431

Product Number: C114774

Max Phase: Preclinical

Molecular Formula: C17H13ClFNO4

Molecular Weight: 349.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: DNDI1246788 | DNDI1246788 | Clodinafop-Propargyl|105512-06-9|Topik|Clodinafop Propargyl|Clodinafop-propargyl [ISO]|Clodinafop-propargyl ester|QEH394TY6Y|DTXSID6032354|prop-2-ynyl (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate|(R)-2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionic acid 2-propynyl ester|Discover|prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate|Clodinafop-propargyl ester 10 microg/mL in Acetonitrile|Clodinafop-propargyl ester 1Show More

Canonical SMILES:  C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1

Standard InChI:  InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

Standard InChI Key:  JBDHZKLJNAIJNC-LLVKDONJSA-N

Alternative Forms

  1. Parent:

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THRB Tclin Thyroid hormone receptor beta-1 (7926 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)

L6 (7924 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trypanosoma cruzi (99888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Avena sterilis (890 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Triticum aestivum (1582 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hordeum vulgare (329 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sorghum halepense (127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Avena fatua (609 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Echinochloa crus-galli (3685 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Festuca rubra (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Poa pratensis subsp. pratensis (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alopecurus japonicus (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alopecurus myosuroides (149 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: 349.75Molecular Weight (Monoisotopic): 349.0517AlogP: 3.61#Rotatable Bonds: 6
Polar Surface Area: 57.65Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.86CX LogD: 3.86
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.59Np Likeness Score: -1.65

References

1. DNDi lead Optimization consortium (Epichem, Murdoch University, CDCO). Optimisation of fenarimol series for the treatment of Chagas disease,  [10.6019/CHEMBL1862790]
2. PubChem BioAssay data set, 
3. Papapanagiotou AP, Kaloumenos NS, Eleftherohorinos IG..  (2012)  Sterile oat (Avena sterilis L.) cross-resistance profile to ACCase-inhibiting herbicides in Greece,  35  [10.1016/j.cropro.2011.08.001]
4. Tind T, Mathiesen TJ, Jensen JE, Ritz C, Streibig JC..  (2009)  Using a selectivity index to evaluate logarithmic spraying in grass seed crops.,  65  (11): [PMID:19655396] [10.1002/ps.1819]
5. Tajik H, Dadras A.  (2011)  Synthesis and herbicidal activity of novel 5-chloro-3-fluoro-2-phenoxypyridines with a 1,3,4-oxadiazole ring,  36  (1): [10.1584/jpestics.G10-62]
6. Tajik H, Dadras A, Aghabeygi S.  (2011)  A facile synthesis of novel optically active R,R-2-(4-(2-(4-(5-chloro-3-halo-pyridin-2-yloxy)-phenoxy)-propionyloxy)-phenoxy)-propionic acid esters using cyanuric chloride as potential herbicide,  22  (5): [10.1016/j.cclet.2010.12.001]
7. Tang H, Li J, Dong L, Dong A, Lü B, Zhu X..  (2012)  Molecular bases for resistance to acetyl-coenzyme A carboxylase inhibitor in Japanese foxtail (Alopecurus japonicus).,  68  (9): [PMID:22461409] [10.1002/ps.3285]
8. PubChem BioAssay data set,