Details of the Drug

General Information of Drug (ID: DM58A0W)

Drug Name

methoprene acid

Synonyms

Methoprene acid; 53092-52-7; 11-Methoxy-3,7,11-trimethyl-2E,4E-dodecadienoic acid; (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID; 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, (2E,4E)-; EINECS 258-355-4; ZR-725; AC1NS4JK; Spectrum5_001945; AC1Q5T6M; BSPBio_001416; SCHEMBL3052148; GTPL2812; CHEMBL289635; BML2-E11; SCHEMBL3052151; CHEBI:91685; HMS3402G18; HMS1989G18; HMS1791G18; HMS1361G18; Methoprene acid, >=98% (TLC); MFCD01317817; (+-)-(2E,4E)-11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

268.39

Topological Polar Surface Area (xlogp)

4.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H28O3
IUPAC Name: (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid
Canonical SMILES: CC(CCCC(C)(C)OC)C/C=C/C(=C/C(=O)O)/C
InChI: InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+
InChIKey: MNYBEULOKRVZKY-TZOAMJEDSA-N

Cross-matching ID

PubChem CID: 5353760
ChEBI ID: CHEBI:91685
CAS Number: 53092-52-7
TTD ID: D0CT1F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Retinoic acid receptor RXR-alpha (RXRA)	TT6PEUO	RXRA_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2812).
2	Activation of mammalian retinoid X receptors by the insect growth regulator methoprene. Proc Natl Acad Sci U S A. 1995 Jun 20;92(13):6157-60.
3	Retinoic acid receptors and retinoid X receptors: interactions with endogenous retinoic acids. Proc Natl Acad Sci U S A. 1993 Jan 1;90(1):30-4.
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
6	Farnesoid X receptor: from structure to potential clinical applications. J Med Chem. 2005 Aug 25;48(17):5383-403.
7	The rexinoid LG100754 is a novel RXR:PPARgamma agonist and decreases glucose levels in vivo. Mol Endocrinol. 2001 Aug;15(8):1360-9.
8	Phytanic acid is a retinoid X receptor ligand. Eur J Biochem. 1996 Feb 15;236(1):328-33.
9	Co-regulator recruitment and the mechanism of retinoic acid receptor synergy. Nature. 2002 Jan 10;415(6868):187-92.
10	Characterization of the interaction between retinoic acid receptor/retinoid X receptor (RAR/RXR) heterodimers and transcriptional coactivators thro... J Biol Chem. 2005 Jan 14;280(2):1625-33.