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

General Information of Drug (ID: DR5021)
Drug Name
acelarin
Prodrug Info acelarin is the prodrug of Irinotecan
Synonyms NUC-1031
Indication Biliary tract cancer [ICD11: 2C17] Phase 3 [1]
Ovarian cancer [ICD11: ICD11: 2C73] Phase 2 [2]
Alzheimer disease [ICD11: ICD11: 8A20] Phase 1 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 580.5 Topological Polar Surface Area 162
Heavy Atom Count 40 Rotatable Bond Count 12
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
11169170
CAS Number
840506-29-8
TTD Drug ID
D0M1IN
Formula
C25H27F2N4O8P
Canonical SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2[C@H](C([C@@H](O2)N3C=CC(=NC3=O)N)(F)F)O)OC4=CC=CC=C4
InChI
InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40?/m0/s1
InChIKey
NHTKGYOMICWFQZ-KKQYNPQSSA-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 - Hydrolyzation 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR014205 NUC?1031 Gemcitabine Hydrolysis - Hydrolyzation ES [4]
References
1 ClinicalTrials.gov (NCT04163900) Comparing NUC-1031 Plus Cisplatin to Gemcitabine Plus Cisplatin in Patients With Advanced Biliary Tract Cancer. 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 Harnessing gemcitabine metabolism: a step towards personalized medicine for pancreatic cancer. Ther Adv Med Oncol. 2012 Nov;4(6):341-6.
4 Anti-tumour activity of a first-in-class agent NUC-1031 in patients with advanced cancer: results of a phase I study

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