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Methyl(1S,3S)-3-[(E)-2-(4-fluorophenyl)vinyl]-2,2-dimethylcyclopropane-1-carboxylate

ID: ALA2289741

Chembl Id: CHEMBL2289741

PubChem CID: 76313096

Max Phase: Preclinical

Molecular Formula: C15H17FO2

Molecular Weight: 248.30

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)[C@H]1[C@H](/C=C/c2ccc(F)cc2)C1(C)C

Standard InChI: InChI=1S/C15H17FO2/c1-15(2)12(13(15)14(17)18-3)9-6-10-4-7-11(16)8-5-10/h4-9,12-13H,1-3H3/b9-6+/t12-,13+/m0/s1

Standard InChI Key: YFGAUELSBNQERX-YSDIBMRGSA-N

Parent:

ALA2289741
methyl (1S,3S)-3-[(E)-2-(4-fluorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

Sitophilus zeamais (188 Activities)

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

Musca domestica (713 Activities)

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

Periplaneta americana (513 Activities)

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

Tuta absoluta (57 Activities)

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

Ascia monuste (100 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: 248.30	Molecular Weight (Monoisotopic): 248.1213	AlogP: 3.28	#Rotatable Bonds: 3
Polar Surface Area: 26.30	Molecular Species:	HBA: 2	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 2	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 3.46	CX LogD: 3.46
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.77	Np Likeness Score: 0.52

1. Silvério FO, de Alvarenga ES, Moreno SC, Picanço MC.. (2009) Synthesis and insecticidal activity of new pyrethroids., 65 (8): [PMID:19418526] [10.1002/ps.1771]

Source(1):