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

General Information of Drug (ID: DR3530)
Drug Name
Etirinotecan pegol
Synonyms NKTR-102
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 3 [1]
Ovarian cancer [ICD11: ICD11: 2C73] Phase 2 [2]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 3047.4 Topological Polar Surface Area 665
Heavy Atom Count 221 Rotatable Bond Count 64
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 48
Cross-matching ID
PubChem CID
56935717
TTD Drug ID
D0H5IZ
Formula
C161H192N20O40
Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CNC(=O)COCCOCC(COCCOCC(=O)NCC(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=C(C=CC(=C9)OC(=O)N3CCC(CC3)N3CCCCC3)N=C8C7=C6)CC)CC)(COCCOCC(=O)NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)OC(=O)N6CCC(CC6)N6CCCCC6)N=C5C3=C4)CC)CC)COCCOCC(=O)NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)OC(=O)N6CCC(CC6)N6CCCCC6)N=C5C3=C4)CC)CC)C2=NC2=C1C=C(C=C2)OC(=O)N1CCC(CC1)N1CCCCC1
InChI
InChI=1S/C161H192N20O40/c1-9-105-109-69-101(214-153(198)174-53-37-97(38-54-174)170-45-21-17-22-46-170)29-33-125(109)166-141-113(105)81-178-129(141)73-121-117(145(178)190)85-210-149(194)158(121,13-5)218-137(186)77-162-133(182)89-202-61-65-206-93-157(94-207-66-62-203-90-134(183)163-78-138(187)219-159(14-6)122-74-130-142-114(82-179(130)146(191)118(122)86-211-150(159)195)106(10-2)110-70-102(30-34-126(110)167-142)215-154(199)175-55-39-98(40-56-175)171-47-23-18-24-48-171,95-208-67-63-204-91-135(184)164-79-139(188)220-160(15-7)123-75-131-143-115(83-180(131)147(192)119(123)87-212-151(160)196)107(11-3)111-71-103(31-35-127(111)168-143)216-155(200)176-57-41-99(42-58-176)172-49-25-19-26-50-172)96-209-68-64-205-92-136(185)165-80-140(189)221-161(16-8)124-76-132-144-116(84-181(132)148(193)120(124)88-213-152(161)197)108(12-4)112-72-104(32-36-128(112)169-144)217-156(201)177-59-43-100(44-60-177)173-51-27-20-28-52-173/h29-36,69-76,97-100H,9-28,37-68,77-96H2,1-8H3,(H,162,182)(H,163,183)(H,164,184)(H,165,185)/t158-,159-,160-,161-/m0/s1
InChIKey
SELCJVNOEBVTAC-HLDPIHRNSA-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
Irinotecan DM015028
60838
Hydrolysis - Hydrolysis 1 [4]
APC,NPC DM019517 N. A. Oxidation - Oxidation 2 [4]
SN-38 DM003049
104842
Unclear - Unclear 2 [4]
SN-38 G DM015288
443154
Unclear - Unclear 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012143 Etirinotecan pegol Irinotecan Hydrolysis - Hydrolysis Unclear [4]
MR012144 Irinotecan SN-38 Unclear - Unclear ES [4]
MR012146 Irinotecan APC,NPC Oxidation - Oxidation CYP3A4 [4]
MR012145 SN-38 SN-38 glucuronide Unclear - Unclear UGT1A9 ... [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DME0042 Homo sapiens
UD19_HUMAN
2.4.1.17
[3]
References
1 ClinicalTrials.gov (NCT01492101) The BEACON Study (Breast Cancer Outcomes With NKTR-102). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Etirinotecan pegol in women with recurrent platinum-resistant or refractory ovarian cancer
4 Integrated population pharmacokinetics of etirinotecan pegol and its four metabolites in cancer patients with solid tumors

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