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) 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
CHEMBL91685
CAS Number
53092-52-7
UNII
MB9LR353F8
DrugBank ID
DB08175
TTD ID
D0CT1F
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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) 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.