Details of the Drug

General Information of Drug (ID: DMCJED6)

Drug Name

7-benzylidenenaltrexone

Synonyms

Bntx-7; CHEMBL101519; Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5alpha)-; C27H27NO4; 7-BNTX; 129468-28-6; (Z)-7-Benzylidenenaltrexone; GTPL1634; SCHEMBL15354616; CHEBI:125500; BDBM50450986; LS-172729

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)

429.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C27H27NO4
IUPAC Name: (4R,4aS,6E,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Canonical SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C/C6=CC=CC=C6)/C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
InChI: InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1
InChIKey: WXOUFNFMPVMGFZ-BDQAUFNLSA-N

Cross-matching ID

PubChem CID: 5310988
ChEBI ID: CHEBI:138855
TTD ID: D0OH7D

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	Antagonist	[2]

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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 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: 1634).
2	Delta-opioid receptor antagonists as a new concept for central acting antitussive drugs. Pulm Pharmacol Ther. 2002;15(3):235-40.