(E)-3-Phenyl-acrylic acid 2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethyl ester

Names and Identifiers

Canonical SMILES: O=C(/C=C/c1ccccc1)OCCN1C(=O)c2ccccc2C1=O

Standard InChI: InChI=1S/C19H15NO4/c21-17(11-10-14-6-2-1-3-7-14)24-13-12-20-18(22)15-8-4-5-9-16(15)19(20)23/h1-11H,12-13H2/b11-10+

Standard InChI Key: XEDBYYXKMTYTDP-ZHACJKMWSA-N

Parent:

ALA363306
2-(1,3-dioxoisoindolin-2-yl)ethyl (E)-3-phenylprop-2-enoate

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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MT4 (17854 Activities)

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SNCA Tchem Alpha-synuclein (10960 Activities)

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17HSDcl 17-beta-hydroxysteroid-dehydrogenase (43 Activities)

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NS1 Nonstructural protein 1 (33327 Activities)

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CCT2 T-complex protein 1 subunit beta (5007 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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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: 321.33	Molecular Weight (Monoisotopic): 321.1001	AlogP: 2.54	#Rotatable Bonds: 5
Polar Surface Area: 63.68	Molecular Species: ┄	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.26	CX LogD: 3.26
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.48	Np Likeness Score: -0.40

1. Gobec S, Sova M, Kristan K, Rizner TL.. (2004) Cinnamic acid esters as potent inhibitors of fungal 17beta-hydroxysteroid dehydrogenase--a model enzyme of the short-chain dehydrogenase/reductase superfamily., 14 (15): [PMID:15225701] [10.1016/j.bmcl.2004.05.069]
2. PubChem BioAssay data set,
3. Cesarini S, Spallarossa A, Ranise A, Schenone S, La Colla P, Collu G, Sanna G, Loddo R. (2010) (Hetero)aroyl esters of 2-(N-phthalimido)ethanol and analogues: parallel synthesis, anti-HIV-1 activity and cytotoxicity, 19 (4): [10.1007/s00044-009-9192-x]

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