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

General Information of Drug (ID: DR3102)
Drug Name
PU-H71
Synonyms
PU-H71; 873436-91-0; PU H71; PU-H 71; UNII-06IVK87M04; CHEMBL200102; 06IVK87M04; 6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-n-(1-methylethyl)-9h-purine-9-propanamine; NSC 750424; 8-[(6-Iodo-1,3-Benzodioxol-5-Yl)thio]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine; 8-(6-Iodobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine; 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine; H71; PUH-71; 2fwz; PU-H-71
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 1 [1]
Chronic myelogenous leukaemia [ICD11: ICD11: 2A20] Phase 1 [2]
Solid tumour/cancer [ICD11: ICD11: 2A00-2F9Z] Phase 1 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 512.4 Topological Polar Surface Area 125
Heavy Atom Count 28 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
9549213
CAS Number
873436-91-0
TTD Drug ID
D01FYA
Formula
C18H21IN6O2S
Canonical SMILES
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
InChI
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
InChIKey
SUPVGFZUWFMATN-UHFFFAOYSA-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
PU-H71 Metabolite M1 DM016297
70855032
Oxidation - O-demethylation 1 [4]
PU-H71 Metabolite M4 DM018179 N. A. Oxidation - S-oxidation 1 [4]
PU-H71 Metabolite M5 DM016399
90355646
Oxidation - N-dealkylation 1 [4]
PU-H71 Metabolite M6 DM016400
90364074
Reduction - Deiodination 1 [4]
PU-H71 Metabolite M2 DM018177 N. A. Oxidation - O-demethylation 2 [4]
PU-H71 Metabolite M3 DM018178 N. A. Conjugation - Glucuronidation 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010107 PU-H71 PU-H71 Metabolite M1 Oxidation - O-demethylation COMT [4]
MR010110 PU-H71 PU-H71 Metabolite M4 Oxidation - S-oxidation CYP [4]
MR010111 PU-H71 PU-H71 Metabolite M5 Oxidation - N-dealkylation CYP [4]
MR010112 PU-H71 PU-H71 Metabolite M6 Reduction - Deiodination CYP [4]
MR010108 PU-H71 Metabolite M1 PU-H71 Metabolite M2 Oxidation - O-demethylation COMT [4]
MR010109 PU-H71 Metabolite M2 PU-H71 Metabolite M3 Conjugation - Glucuronidation Unclear [4]
⏷ Show the Full List of 6 MR(s)
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 NCBI GEO: archive for functional genomics data sets--update. Nucleic Acids Res. 2013 Jan;41(Database issue):D991-5.
4 First-in-human study of the epichaperome inhibitor PU-H71: clinical results and metabolic profile

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