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

General Information of Drug (ID: DR5378)
Drug Name
Plecanatide
Synonyms Trulance
Indication Chronic idiopathic constipation [ICD11: DC32] Approved [1]
Irritable bowel syndrome [ICD11: ICD11: DD91] Approved [2]
Crohn disease [ICD11: ICD11: DD70] Phase 3 [3]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1681.9 Topological Polar Surface Area 819
Heavy Atom Count 113 Rotatable Bond Count 28
Hydrogen Bond Donor Count 23 Hydrogen Bond Acceptor Count 31
Cross-matching ID
PubChem CID
70693500
CAS Number
467426-54-6
TTD Drug ID
D07FEC
Formula
C65H104N18O26S4
Canonical SMILES
C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C65H104N18O26S4/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1
InChIKey
NSPHQWLKCGGCQR-DLJDZFDSSA-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
Unclear DM009999 N. A. Unclear - Unclear 1 [4]
Amino acids DM004985 N. A. Unclear - Unclear 2 [4]
Small peptides DM000132 N. A. Unclear - Unclear 2 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010738 Plecanatide Unclear Unclear - Unclear Unclear [4]
MR010739 Unclear Small peptides Unclear - Unclear Unclear [4]
MR010740 Unclear Amino acids Unclear - Unclear Unclear [4]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2018
2 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
3 The druggable genome: Evaluation of drug targets in clinical trials suggests major shifts in molecular class and indication. Annu Rev Pharmacol Toxicol. 2014;54:9-26.
4 Plecanatide for the treatment of chronic idiopathic constipation in adult patients

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.