Details of the Drug

General Information of Drug (ID: DMLYZOG)

Drug Name

NORBINALTORPHIMINE

Synonyms

Norbinaltorphimine; nor-Binaltorphimine; UNII-36OOQ86QM1; 36OOQ86QM1; CHEBI:81529; C18130; 4,8:11,15-Dimethano-20H-bisbenzofuro(2,3-a:3',2'-i)dipyrido(4,3-b:3',4'-h)carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-20-methyl-, (8R-(4bR*,8alpha,8abeta,10aalpha,11beta,14aR*,19aalpha,20bbeta))-; Nor-Binaltorphamine; (-)-norbinaltorphimine; NOR-BNI (HCI)2; Lopac0_000806; GTPL1642; CHEMBL573214; SCHEMBL12013206; BDBM82551; APSUXPSYBJVPPS-YAUKWVCOSA-N

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

661.8

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C40H43N3O6
IUPAC Name: (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
Canonical SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1
InChI: InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N

Cross-matching ID

PubChem CID: 5480230
ChEBI ID: CHEBI:81529
CAS Number: 105618-26-6
TTD ID: D05QJS

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	Inhibitor	[2]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[3]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[3]

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

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: 1642).
2	Identification of (3R)-7-hydroxy-N-((1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)- 3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl)-1,2,3,4-tetrahydro- 3-... J Med Chem. 2003 Jul 3;46(14):3127-37.
3	Synthesis of pyrrolomorphinan derivatives as kappa opioid agonists. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5035-8.