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RS-trans-4-bromo-N-(4-chlorobenzyl)-N-isobutylpent-2-enamide

ID: ALA2268940

Chembl Id: CHEMBL2268940

PubChem CID: 13043719

Max Phase: Preclinical

Molecular Formula: C16H21BrClNO

Molecular Weight: 358.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(Br)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C

Standard InChI: InChI=1S/C16H21BrClNO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+

Standard InChI Key: QVWCBMOTDJRONN-RUDMXATFSA-N

Parent:

ALA2268940
(E)-4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide

Chlorella salina (18 Activities)

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

PPOX1 Protoporphyrinogen oxidase 1, chloroplastic (10 Activities)

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

Gossypium hirsutum (233 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

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: 358.71	Molecular Weight (Monoisotopic): 357.0495	AlogP: 4.66	#Rotatable Bonds: 6
Polar Surface Area: 20.31	Molecular Species: NEUTRAL	HBA: 1	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 2	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 4.81	CX LogD: 4.81
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.53	Np Likeness Score: -1.07

1. MATSUNARI K, SUGIYAMA H, SADOHARA H, MOTOJIMA K. (1999) Synthesis and Herbicidal Activity of N-Alkyl-N-(substituted benzyl)-4-halo-2-alkenamides, 24 (1): [10.1584/jpestics.24.1]
2. MATSUNARI K, SHIMIZU T, YOSHIDA F, FUJITA T. (2002) Mechanism of the Phytotoxic Action of Herbicidal N-Isobutyl-N-(4-substituted benzyl)-4-halo-2-pentenamides, 27 (1): [10.1584/jpestics.27.9]

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