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

General Information of Drug (ID: DR3296)
Drug Name
PT2385
Synonyms
ONBSHRSJOPSEGS-INIZCTEOSA-N; PT-2385; UNII-6O16716DXP; 1672665-49-4; 6O16716DXP; SCHEMBL16555810; ZINC230453533; AKOS030526641; HY-12867; PT2385,1672665-49-4, PT 2385,PT-2385; Benzonitrile, 3-(((1S)-2,2-difluoro-2,3-dihydro-1-hydroxy-7-(methylsulfonyl)-1H-inden-4-yl)oxy)-5-fluoro-; 3-{[(1s)-2,2-Difluoro-1-Hydroxy-7-(Methylsulfonyl)-2,3-Dihydro-1h-Inden-4-Yl]oxy}-5-Fluorobenzonitrile; 3-(((1S)-2,2-Difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1hinden-4-yl)oxy)-5-fluorobenzonitrile; 79A
Indication Brain cancer [ICD11: 2A00] Phase 2 [1]
Von hippel-lindau disease [ICD11: ICD11: 5A75] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 383.3 Topological Polar Surface Area 95.8
Heavy Atom Count 26 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
91754484
CAS Number
1672665-49-4
TTD Drug ID
D0C9PZ
Formula
C17H12F3NO4S
Canonical SMILES
CS(=O)(=O)C1=C2[C@@H](C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O
InChI
InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
InChIKey
ONBSHRSJOPSEGS-INIZCTEOSA-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
PT2385 M10 DM019803 N. A. Oxidation - Hydroxylation 1 [3]
PT2385 M2 DM019801 N. A. Oxidation - Hydroxylation 1 [3]
PT2385 M3,M4 DM019799 N. A. Multi-steps Reaction - Hydroxylation; Desaturation 1 [3]
PT2385 M7 DM019797 N. A. Oxidation - Oxidative Defluorination 1 [3]
PT2385 M8 DM019806 N. A. Conjugation - Glucuronide conjugation 1 [3]
PT2385 M9 DM019805 N. A. Conjugation - N-acetylcysteine conjugation 1 [3]
PT2385 M1 DM019804 N. A. Multi-steps Reaction - Hydroxylation; Glucuronide conjugation 2 [3]
PT2385 M11 DM019802 N. A. Multi-steps Reaction - Hydroxylation; Glucuronide conjugation 2 [3]
PT2385 M12 DM019798 N. A. Multi-steps Reaction - Oxidative Defluorination; Glucuronide conjugation 2 [3]
PT2385 M5,M6 DM019800 N. A. Multi-steps Reaction - Hydroxylation; Desaturation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013642 PT2385 PT2385 M7 Oxidation - Oxidative Defluorination CYP2C19 ... [3]
MR013644 PT2385 PT2385 M3,M4 Multi-steps Reaction - Hydroxylation; Desaturation Unclear [3]
MR013646 PT2385 PT2385 M2 Oxidation - Hydroxylation CYP2D6 ... [3]
MR013648 PT2385 PT2385 M10 Oxidation - Hydroxylation CYP3A4 ... [3]
MR013650 PT2385 PT2385 M9 Conjugation - N-acetylcysteine conjugation Unclear [3]
MR013651 PT2385 PT2385 M8 Conjugation - Glucuronide conjugation UGT2B17 ... [3]
MR013649 PT2385 M10 PT2385 M1 Multi-steps Reaction - Hydroxylation; Glucuronide conjugation UGT1A1 ... [3]
MR013647 PT2385 M2 PT2385 M11 Multi-steps Reaction - Hydroxylation; Glucuronide conjugation UGT1A1 ... [3]
MR013645 PT2385 M3,M4 PT2385 M5,M6 Multi-steps Reaction - Hydroxylation; Desaturation Unclear [3]
MR013643 PT2385 M7 PT2385 M12 Multi-steps Reaction - Oxidative Defluorination; Glucuronide conjugation CYP2C19 ... [3]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Homo sapiens
UD16_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DME0042 Homo sapiens
UD19_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Homo sapiens
UDB15_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B17 (UGT2B17) DME0066 Homo sapiens
UDB17_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B4 (UGT2B4) DME0047 Homo sapiens
UD2B4_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[3]
⏷ Show the Full List of 13  DME(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 Metabolic Profiling of the Novel Hypoxia-Inducible Factor 2 Inhibitor PT2385 In Vivo and In Vitro

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