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

Names and Identifiers

Canonical SMILES: COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1

Standard InChI: InChI=1S/C14H12O6/c1-19-14(18)13-5-3-9(20-13)7-12(17)10-4-2-8(15)6-11(10)16/h2-6,15-16H,7H2,1H3

Standard InChI Key: PIDRHOSHBSZGGQ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA192009
Methyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate

Associated Targets(Human)

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

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

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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MAPT Tclin Microtubule-associated protein tau (95507 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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

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

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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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Plasmodium falciparum (966862 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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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: 276.24	Molecular Weight (Monoisotopic): 276.0634	AlogP: 1.90	#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: 7.84	CX Basic pKa: ┄	CX LogP: 2.39	CX LogD: 2.26
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.65	Np Likeness Score: 0.05

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):