Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3321)
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 Influenza A virus infection [ICD11: 1E30-1E32] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 3855 Topological Polar Surface Area 1610
Heavy Atom Count 265 Rotatable Bond Count 135
Hydrogen Bond Donor Count 67 Hydrogen Bond Acceptor Count 53
Cross-matching ID
PubChem CID
16130887
CAS Number
88086-40-2
TTD Drug ID
D03GVG
Formula
C161H282N62O36S6
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Acetone DM014806
180
Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012617 NP-2 Acetone Unclear - Unclear CYP [2]
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 800028817)
2 Oxidative denitrification of 2-nitropropane and propane-2-nitronate by mouse liver microsomes: lack of correlation with hepatocytotoxic potential

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