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

General Information of Drug (ID: DR0580)
Drug Name
Enfuvirtide
Synonyms
Enfuvirtide [USAN]; Enfurvitide (T-20); Enfuvirtide+PRO 140; Enfuvirtide [USAN:INN:BAN]; Enfuvirtide + T1144; Pentafuside; Fuzeon; DP178; T-20; CHEBI:608828; DP-178; T 20; Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2; Fuzeon (TM); Fuzeon T-20; TNX-355 & Efuvirtide; T20-LAI; CHEMBL525076; DTXSID20166672; GNA & G-20; HHA & T-20; BDBM50023615; T-20+PRO 140; GP41 127-162 AA; 5A8 & T-20; R-698; T20 + T1144; 24225-EP2284148A1; 24225-EP2314590A1; Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2 & PRO 140 (Anti-CCR5 monoclonal antibody); Humanized monoclonal antibody to CD4 & Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2
Indication Human immunodeficiency virus infection [ICD11: 1C60] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 4565 Topological Polar Surface Area 1940
Heavy Atom Count 324 Rotatable Bond Count 154
Hydrogen Bond Donor Count 65 Hydrogen Bond Acceptor Count 70
Cross-matching ID
PubChem CID
24847866
PubChem SID
50067779
CAS Number
159519-65-0
TTD Drug ID
D06GBQ
Formula
C206H304N52O66
Canonical SMILES
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CC=CC=C7)C(=O)NCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC9=CC=C(C=C9)O)NNC(=O)C
InChI
1S/C206H304N52O66/c1-20-103(15)168(254-197(315)137(75-101(11)12)239-202(320)151(94-261)252-192(310)143(82-113-90-216-96-221-113)249-205(323)169(104(16)21-2)255-198(316)138(76-102(13)14)240-203(321)152(95-262)253-206(324)170(106(18)263)256-199(317)148(258-257-107(19)264)78-109-45-47-114(265)48-46-109)204(322)234-132(58-68-165(283)284)180(298)229-131(57-67-164(281)282)184(302)251-150(93-260)200(318)233-126(52-62-156(212)269)181(299)246-145(84-158(214)271)193(311)230-125(51-61-155(211)268)177(295)225-123(49-59-153(209)266)175(293)227-127(53-63-160(273)274)178(296)223-121(43-31-33-69-207)174(292)245-144(83-157(213)270)194(312)232-128(54-64-161(275)276)179(297)226-124(50-60-154(210)267)176(294)228-129(55-65-162(277)278)182(300)235-134(72-98(5)6)187(305)237-133(71-97(3)4)186(304)231-130(56-66-163(279)280)183(301)236-135(73-99(7)8)189(307)248-147(86-166(285)286)196(314)224-122(44-32-34-70-208)173(291)242-140(79-110-87-217-118-40-28-25-37-115(110)118)185(303)222-105(17)171(289)250-149(92-259)201(319)238-136(74-100(9)10)188(306)243-142(81-112-89-219-120-42-30-27-39-117(112)120)191(309)247-146(85-159(215)272)195(313)244-141(80-111-88-218-119-41-29-26-38-116(111)119)190(308)241-139(172(290)220-91-167(287)288)77-108-35-23-22-24-36-108/h22-30,35-42,45-48,87-90,96-106,121-152,168-170,217-219,258-263,265H,20-21,31-34,43-44,49-86,91-95,207-208H2,1-19H3,(H2,209,266)(H2,210,267)(H2,211,268)(H2,212,269)(H2,213,270)(H2,214,271)(H2,215,272)(H,216,221)(H,220,290)(H,222,303)(H,223,296)(H,224,314)(H,225,295)(H,226,297)(H,227,293)(H,228,294)(H,229,298)(H,230,311)(H,231,304)(H,232,312)(H,233,318)(H,234,322)(H,235,300)(H,236,301)(H,237,305)(H,238,319)(H,239,320)(H,240,321)(H,241,308)(H,242,291)(H,243,306)(H,244,313)(H,245,292)(H,246,299)(H,247,309)(H,248,307)(H,249,323)(H,250,289)(H,251,302)(H,252,310)(H,253,324)(H,254,315)(H,255,316)(H,256,317)(H,257,264)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)/t103-,104-,105-,106+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,168-,169-,170-/m0/s1
InChIKey
BWVBEUNZTQWGMR-CKVIKZOTSA-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
Enfuvirtide metabolite M-20 DM006394 N. A. Oxidation - Hydrolyzationn 1 [3] , [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006871 Enfuvirtide Enfuvirtide metabolite M-20 Oxidation - Hydrolyzationn Unclear [3], [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Enfuvirtide was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Pharmacokinetics, pharmacodynamics and drug interaction potential of enfuvirtide. Clin Pharmacokinet. 2005;44(2):175-86.
3 Enzymatic digestion as a tool for the LC-MS/MS quantification of large peptides in biological matrices: measurement of chymotryptic fragments from the HIV-1 fusion inhibitor enfuvirtide and its metabolite M-20 in human plasma
4 Enfuvirtide, a new fusion inhibitor for therapy of human immunodeficiency virus infection

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