Details of the Drug

General Information of Drug (ID: DM1SV8I)

Drug Name

PHN-131

Synonyms

NALBUPHINE HYDROCHLORIDE; Nalbuphine HCL; Nubain; 23277-43-2; Nalbufina clorhidrato [Spanish]; Nalbuphine hydrochloride [USAN]; En 2234A; UNII-ZU4275277R; EN-2234A; EINECS 245-549-9; ZU4275277R; 17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride; Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, hydrochloride, (5-alpha,6-alpha)-; (5alpha,6alpha)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol hydrochloride; N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride; Nalbuphine h

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 2/3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

393.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C21H28ClNO4
IUPAC Name: (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
Canonical SMILES: C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
InChI: InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1
InChIKey: YZLZPSJXMWGIFH-BCXQGASESA-N

Cross-matching ID

PubChem CID: 5360733
ChEBI ID: CHEBI:7455
CAS Number: 23277-43-2
TTD ID: D06ZXH
ACDINA ID: D01268

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

MEA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Hydrochloric acid	E00015	313	Acidulant
Kyselina citronova	E00014	311	Acidulant; Antioxidant; Buffering agent; Complexing agent; Flavoring agent
methylparaben	E00149	7456	Antimicrobial preservative
Propylparaben sodium	E00567	23679044	Antimicrobial preservative
Sodium chloride	E00077	5234	Diluent; Tonicity agent
Sodium citrate dihydrate	E00369	71474	Alkalizing agent; Buffering agent; Complexing agent; Emulsifying agent
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⏷ Show the Full List of 6 Pharmaceutical Excipients of This Drug

Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Nalbuphine Hydrochloride 10mg/ml injectable	10mg/ml	Injectable	Injection

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800029095)
2	Nalbuphine: an autoradiographic opioid receptor binding profile in the central nervous system of an agonist/antagonist analgesic. J Pharmacol Exp Ther. 1988 Jan;244(1):391-402.