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

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
UNII: MB9LR353F8
DrugBank ID: DB08175
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]

------------------------------------------------------------------------------------

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.