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

General Information of Drug (ID: DR3262)
Drug Name
HPPH
Synonyms
CHEMBL500853; SCHEMBL12722713; EX-A2655; 14-Ethyl-9-(1-(hexyloxy)ethyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid; HY-13722; 3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-; CS-0007752
Indication Lung cancer [ICD11: 2C25] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 636.8 Topological Polar Surface Area 116
Heavy Atom Count 47 Rotatable Bond Count 11
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
148160
CAS Number
149402-51-7
Formula
C39H48N4O4
Canonical SMILES
CCCCCCOC(C)C1=C(C2=NC1=CC3=NC(=CC4=C(C5=C(CC(=C6C(C(C(=C2)N6)C)CCC(=O)O)C5=N4)O)C)C(=C3C)CC)C
InChI
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1
InChIKey
PUUBADHCONCMPA-USOGPTGWSA-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
Catechol DM003935
289
Unclear - Unclear 1 [2]
HPPH O-glucuronide DM016150
53462367
Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012343 HPPH HPPH O-glucuronide Unclear - Unclear UGT1A [2]
MR012344 HPPH Catechol Unclear - Unclear CYP2C9 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
uridine-5-diphospho-glucuronosyltransferase 1A isoenzyme (UGT1A) DMEN827 Bacteroides fragilis Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT00528775) Photodynamic Therapy Using HPPH in Treating Patients With Advanced Non-Small Cell Lung Cancer That Blocks the Air Passages
2 Role of CYP2C9, CYP2C19 and EPHX Polymorphism in the Pharmacokinetic of Phenytoin: A Study on Uruguayan Caucasian Subjects

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