Details of the Drug

General Information of Drug (ID: DM79YZN)

Drug Name

Etorphine

Synonyms

Etorphine; 19-Propylorvinol; 6,14-Ethenomorphinan-7-methanol, 4,5-epoxy-3-hydroxy-6-methoxy-.alpha.,17-dimethyl-.alpha.-propyl-, [5.alpha.,7.alpha.(R)]-; 7.alpha.-Etorphine; AC1LARGT; ETORPHINE - HCI; GTPL1625; SCHEMBL10031275; Oripavine, 6,14-endo-ethylenetetrahydro-7-(1-hydroxy-1-methylbutyl)-; BDBM82425; CAHCBJPUTCKATP-UHFFFAOYSA-N; M99; CAS_61677; NSC_61677; FT-0668440; L024016; Tetrahydro-7-.alpha.-(1-hydroxy-1-methylbutyl)-6,14-endo-ethenooripavine; 6,14-endo-Ethenotetrahydrooripavine, 7.alpha.-(1-hydroxy-1-methylbuty

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

411.5

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H33NO4
IUPAC Name: (1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
Canonical SMILES: CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O
InChI: InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
InChIKey: CAHCBJPUTCKATP-FAWZKKEFSA-N

Cross-matching ID

PubChem CID: 644209
ChEBI ID: CHEBI:4912
CAS Number: 14521-96-1
DrugBank ID: DB01497
TTD ID: D04JCK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Agonist	[2]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Agonist	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 1625).
2	Agonist-, antagonist-, and inverse agonist-regulated trafficking of the delta-opioid receptor correlates with, but does not require, G protein activation. J Pharmacol Exp Ther. 2001 Sep;298(3):1015-20.
3	Internalization of mu-opioid receptors produced by etorphine in the rat locus coeruleus. Neuroscience. 2001;108(3):467-77.