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2-[[2-(3-chlorophenyl)oxiranyl]methyl]-2-ethylindan-1,3-dione

ID: ALA2268692

Chembl Id: CHEMBL2268692

Cas Number: 133220-30-1

PubChem CID: 11046097

Max Phase: Preclinical

Molecular Formula: C20H17ClO3

Molecular Weight: 340.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC1(CC2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O

Standard InChI: InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3

Standard InChI Key: PMAAYIYCDXGUAP-UHFFFAOYSA-N

Zoysia matrella (1 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Poa annua (183 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Echinochloa oryzicola (1513 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Echinochloa crus-galli (3685 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 340.81	Molecular Weight (Monoisotopic): 340.0866	AlogP: 4.43	#Rotatable Bonds: 4
Polar Surface Area: 46.67	Molecular Species: NEUTRAL	HBA: 3	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 4.54	CX LogD: 4.54
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.61	Np Likeness Score: 0.26

1. Ikeda O, Jikihara T, Munakata T, Sato M. (2004) Development of a New Herbicide, Indanofan, 29 (2): [10.1584/jpestics.29.139]
2. HOSOKAWA A, IKEDA O, SASAKI C, OSANO YT, JIKIHARA T. (2001) Influence of Absolute Configuration of Indanofan on Herbicidal Activity, 26 (4): [10.1584/jpestics.26.383]
3. HOSOKAWA A, IKEDA O, SASAKI C, OSANO YT, JIKIHARA T. (2001) Influence of Absolute Configuration of Indanofan on Herbicidal Activity, 26 (4): [10.1584/jpestics.26.383]
4. HOSOKAWA A, IKEDA O, SASAKI C, OSANO YT, JIKIHARA T. (2001) Influence of Absolute Configuration of Indanofan on Herbicidal Activity, 26 (4): [10.1584/jpestics.26.383]
5. Kato S, Tanaka A, Watanabe H, Sato Y, Ikeda Y, Boger P, Wakabayashi K. (2005) Inhibitory Activity of Indanofan and Its Enantiomers on Biosynthesis of Very-Long-Chain Fatty Acids, 30 (1): [10.1584/jpestics.30.7]

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