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

General Information of Drug (ID: DR3310)
Drug Name
NEUROPEPTIDE-Y
Synonyms XKWCTHKJQNUFOQ-HRPSIEBRSA-N; Neuropeptide Y
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 4254 Topological Polar Surface Area 1840
Heavy Atom Count 302 Rotatable Bond Count 131
Hydrogen Bond Donor Count 59 Hydrogen Bond Acceptor Count 64
Cross-matching ID
PubChem CID
91928728
TTD Drug ID
D0I1KQ
Formula
C190H287N55O57
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C190H287N55O57/c1-16-94(9)149(180(296)235-129(81-141(194)255)169(285)227-124(74-93(7)8)172(288)240-150(95(10)17-2)181(297)241-151(100(15)248)182(298)222-116(32-23-67-209-190(203)204)156(272)221-118(57-60-140(193)254)161(277)219-114(30-21-65-207-188(199)200)157(273)224-121(152(196)268)76-102-39-49-108(250)50-40-102)239-173(289)127(79-105-45-55-111(253)56-46-105)230-168(284)128(80-106-86-205-90-211-106)231-159(275)115(31-22-66-208-189(201)202)220-165(281)123(73-92(5)6)225-155(271)97(12)213-174(290)134(88-246)237-167(283)126(78-104-43-53-110(252)54-44-104)229-166(282)125(77-103-41-51-109(251)52-42-103)228-158(274)113(29-20-64-206-187(197)198)217-153(269)96(11)212-163(279)122(72-91(3)4)226-170(286)131(84-147(264)265)233-162(278)119(59-62-145(260)261)218-154(270)98(13)214-177(293)137-34-25-68-242(137)183(299)99(14)215-164(280)130(83-146(262)263)232-160(276)117(58-61-144(258)259)216-143(257)87-210-176(292)136-33-24-70-244(136)186(302)133(82-142(195)256)236-171(287)132(85-148(266)267)234-178(294)139-36-27-71-245(139)185(301)120(28-18-19-63-191)223-175(291)135(89-247)238-179(295)138-35-26-69-243(138)184(300)112(192)75-101-37-47-107(249)48-38-101/h37-56,86,90-100,112-139,149-151,246-253H,16-36,57-85,87-89,191-192H2,1-15H3,(H2,193,254)(H2,194,255)(H2,195,256)(H2,196,268)(H,205,211)(H,210,292)(H,212,279)(H,213,290)(H,214,293)(H,215,280)(H,216,257)(H,217,269)(H,218,270)(H,219,277)(H,220,281)(H,221,272)(H,222,298)(H,223,291)(H,224,273)(H,225,271)(H,226,286)(H,227,285)(H,228,274)(H,229,282)(H,230,284)(H,231,275)(H,232,276)(H,233,278)(H,234,294)(H,235,296)(H,236,287)(H,237,283)(H,238,295)(H,239,289)(H,240,288)(H,241,297)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,206)(H4,199,200,207)(H4,201,202,208)(H4,203,204,209)/t94-,95-,96-,97-,98-,99-,100+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,149-,150-,151-/m0/s1
InChIKey
URPYMXQQVHTUDU-OFGSCBOVSA-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
NPY1-35 DM019868 N. A. Unclear - Unclear 1 [1]
NPY2-36 DM019867 N. A. Unclear - Unclear 1 [1]
NPY3-35 DM019866 N. A. Unclear - Unclear 1 [1]
NPY3-36 DM019865 N. A. Unclear - Unclear 1 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012613 NEUROPEPTIDE-Y NPY3-36 Unclear - Unclear DPP4 [1]
MR012614 NEUROPEPTIDE-Y NPY3-35 Unclear - Unclear Unclear [1]
MR012615 NEUROPEPTIDE-Y NPY2-36 Unclear - Unclear Unclear [1]
MR012616 NEUROPEPTIDE-Y NPY1-35 Unclear - Unclear Unclear [1]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Dipeptidyl peptidase IV (DPP4) DME0133 Homo sapiens
DPP4_HUMAN
3.4.14.5
[1]
References
1 Quantification of Neuropeptide Y and Four of Its Metabolites in Human Plasma by Micro-UHPLC-MS/MS

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