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Compounds
ALA193208

4-[2-(2,4-Dihydroxy-phenyl)-2-oxo-ethyl]-5-methyl-furan-2-carboxylic acid methyl ester

ID: ALA193208

Chembl Id: CHEMBL193208

PubChem CID: 586512

Max Phase: Preclinical

Molecular Formula: C15H14O6

Molecular Weight: 290.27

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)c1cc(CC(=O)c2ccc(O)cc2O)c(C)o1

Standard InChI: InChI=1S/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3

Standard InChI Key: BQEVMKGLERGRSZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA193208
Methyl 4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-methylfuran-2-carboxylate

Associated Targets(Human)

SHBG Tchem Testis-specific androgen-binding protein (320 Activities)

Discover Target: SHBG

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Molecule Features

Natural Product: Yes	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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 290.27	Molecular Weight (Monoisotopic): 290.0790	AlogP: 2.21	#Rotatable Bonds: 4
Polar Surface Area: 96.97	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.85	CX Basic pKa: ┄	CX LogP: 2.67	CX LogD: 2.54
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.66	Np Likeness Score: 0.04

References

1. Cherkasov A, Shi Z, Fallahi M, Hammond GL.. (2005) Successful in silico discovery of novel nonsteroidal ligands for human sex hormone binding globulin., 48 (9): [PMID:15857126] [10.1021/jm049087f]
2. PubChem BioAssay data set,

Source

Source(2):