JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

(Z)-2-(4-Isopropylbenzylidene)-4,6-dimethoxy-2,3-dihydro-1H-indol-3-one

ID: ALA1213854

Chembl Id: CHEMBL1213854

PubChem CID: 11278742

Max Phase: Preclinical

Molecular Formula: C20H21NO3

Molecular Weight: 323.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(C(C)C)cc1)N2

Standard InChI: InChI=1S/C20H21NO3/c1-12(2)14-7-5-13(6-8-14)9-17-20(22)19-16(21-17)10-15(23-3)11-18(19)24-4/h5-12,21H,1-4H3/b17-9-

Standard InChI Key: LIYFMJURJHEEJY-MFOYZWKCSA-N

Parent:

ALA1213854
(2Z)-4,6-dimethoxy-2-[(4-propan-2-ylphenyl)methylidene]-1H-indol-3-one

MES-SA (905 Activities)

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

MES-SA/Dx5 (643 Activities)

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

Plasmodium falciparum (966862 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: 323.39	Molecular Weight (Monoisotopic): 323.1521	AlogP: 4.48	#Rotatable Bonds: 4
Polar Surface Area: 47.56	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.34	CX Basic pKa:	CX LogP: 4.41	CX LogD: 4.41
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.84	Np Likeness Score: 0.04

1. Souard F, Okombi S, Beney C, Chevalley S, Valentin A, Boumendjel A.. (2010) 1-Azaaurones derived from the naturally occurring aurones as potential antimalarial drugs., 18 (15): [PMID:20630767] [10.1016/j.bmc.2010.06.008]
2. Sui G, Li T, Zhang B, Wang R, Hao H, Zhou W.. (2021) Recent advances on synthesis and biological activities of aurones., 29 [PMID:33271454] [10.1016/j.bmc.2020.115895]

Source(1):