Details of the Drug

General Information of Drug (ID: DMLMZ6Q)

• Drug Name: NP-2
• Synonyms: NP2 Enkephalin; NPE-1; NPE-2; Enkephalin-expressing gene therapy (HSV carrier, pain), Diamyd; Enkephalin-expressinggene therapy (HSV carrier/NTDDS, pain), Nurel

Indication

Disease Entry	ICD 11	Status	REF
Influenza A virus infection	1E30	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3855
  Topological Polar Surface Area (xlogp); -8.5
  Rotatable Bond Count (rotbonds); 135
  Hydrogen Bond Donor Count (hbonddonor); 67
  Hydrogen Bond Acceptor Count (hbondacc); 53
• Chemical Identifiers:
  Formula: C161H282N62O36S6
  IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N
  InChI: InChI=1S/C161H282N62O36S6/c1-20-84(15)120(148(254)206-91(38-25-51-182-153(163)164)125(231)192-70-115(224)197-92(39-26-52-183-154(165)166)132(238)220-121(85(16)21-2)149(255)212-106(67-90-68-181-77-193-90)151(257)223-61-35-48-114(223)145(251)210-103(64-80(7)8)136(242)215-112(76-265)143(249)217-110(74-263)141(247)203-97(44-31-57-188-159(175)176)130(236)207-100(152(258)259)46-33-59-190-161(179)180)221-133(239)98(45-32-58-189-160(177)178)204-140(246)109(73-262)216-137(243)104(66-89-36-23-22-24-37-89)198-116(225)69-191-122(228)86(17)194-126(232)93(40-27-53-184-155(167)168)199-128(234)95(42-29-55-186-157(171)172)201-131(237)99(49-50-117(226)227)205-134(240)102(63-79(5)6)209-144(250)113-47-34-60-222(113)150(256)105(65-81(9)10)211-142(248)111(75-264)214-135(241)101(62-78(3)4)208-123(229)87(18)195-127(233)94(41-28-54-185-156(169)170)200-129(235)96(43-30-56-187-158(173)174)202-139(245)108(72-261)213-124(230)88(19)196-138(244)107(71-260)218-147(253)119(83(13)14)219-146(252)118(162)82(11)12/h22-24,36-37,68,77-88,91-114,118-121,260-265H,20-21,25-35,38-67,69-76,162H2,1-19H3,(H,181,193)(H,191,228)(H,192,231)(H,194,232)(H,195,233)(H,196,244)(H,197,224)(H,198,225)(H,199,234)(H,200,235)(H,201,237)(H,202,245)(H,203,247)(H,204,246)(H,205,240)(H,206,254)(H,207,236)(H,208,229)(H,209,250)(H,210,251)(H,211,248)(H,212,255)(H,213,230)(H,214,241)(H,215,242)(H,216,243)(H,217,249)(H,218,253)(H,219,252)(H,220,238)(H,221,239)(H,226,227)(H,258,259)(H4,163,164,182)(H4,165,166,183)(H4,167,168,184)(H4,169,170,185)(H4,171,172,186)(H4,173,174,187)(H4,175,176,188)(H4,177,178,189)(H4,179,180,190)/t84-,85-,86-,87-,88-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,118-,119-,120-,121-/m0/s1
  InChIKey: AEUKDPKXTPNBNY-XEYRWQBLSA-N
• Cross-matching ID:
  PubChem CID: 16130887
  CAS Number: 88086-40-2
  TTD ID: D03GVG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor (OPR)	TTN4QDT	NOUNIPROTAC	Antagonist	[2]

References

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• [3] Methadone treatment and its dangers. Medicina (Kaunas). 2009;45(5):419-25.
• [4] The mu1 and mu2 opioid receptor binding of ketobemidone, norketobemidone and 3-dimethylamino-1,1-diphenylbutene. Pharmacol Toxicol. 1996 Aug;79(2):103-4.
• [5] 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: 7094).
• [6] Retrospective diagnosis of an adverse drug reaction in a breastfed neonate: liquid chromatography-tandem mass spectrometry quantification of dextropropoxyphene and norpropoxyphene in newborn and maternal hair. J Anal Toxicol. 2008 Nov-Dec;39(9):787-9.
• [7] mu-opioid receptor-stimulated synthesis of reactive oxygen species is mediated via phospholipase D2. J Neurochem. 2009 Aug;110(4):1288-96.
• [8] An evaluation of mu-opioid receptor (OPRM1) as a predictor of naltrexone response in the treatment of alcohol dependence: results from the Combined Pharmacotherapies and Behavioral Interventions for Alcohol Dependence (COMBINE) study. Arch Gen Psychiatry. 2008 Feb;65(2):135-44.
• [9] Comparison of the effects of dextromethorphan, dextrorphan, and levorphanol on the hypothalamo-pituitary-adrenal axis. J Pharmacol Exp Ther. 2004 May;309(2):515-22.
• [10] Functional characterization of a sigma receptor and its gene expression by haloperidol. Nippon Yakurigaku Zasshi. 1999 Jul;114(1):61-8.
• [11] Unconditioned behavioral effects of the powerful kappa-opioid hallucinogen salvinorin A in nonhuman primates: fast onset and entry into cerebrospin... J Pharmacol Exp Ther. 2009 Feb;328(2):588-97.
• [12] Actions of tilidine and nortilidine on cloned opioid receptors. Eur J Pharmacol. 2005 Jan 4;506(3):205-8.