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

General Information of Drug (ID: DR1472)
Drug Name
Selinexor
Synonyms
Selinexor; Selinexor (KPT-330); Selinexor (USAN/INN); Selinexor [USAN:INN]; Tube706; Xpovio; (Z)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-N'-(pyrazin-2-yl)acrylohydrazide; 1393477-72-9; 2-Propenoic acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-, 2-(2-pyrazinyl)hydrazide, (2Z)-; 2-Propenoic acid, 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl]-, 2-(2-pyrazinyl)hydrazide, (2Z)-; KPT 330; KPT-330; KPT-330(Selinexor); KPT330; 31TZ62FO8F; UNII-31TZ62FO8F
Indication Multiple myeloma [ICD11: 2A83] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 443.3 Topological Polar Surface Area 97.6
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
71481097
PubChem SID
163453790 ; 172650933 ; 174009346 ; 198946299 ; 223471411 ; 224765892 ; 239654024 ; 252472214
CAS Number
1393477-72-9
TTD Drug ID
D00LNW
Formula
C17H11F6N7O
Canonical SMILES
C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
InChIKey
DEVSOMFAQLZNKR-RJRFIUFISA-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
Selinexor glucuronide conjugates DM001301 N. A. Conjugation - Conjugation 1 [3]
Unclear DM009999 N. A. Unclear 1 [2]
Unclear DM009999 N. A. Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002893 Selinexor Selinexor glucuronide conjugates Conjugation - Conjugation UGT1A1 [3]
MR002894 Selinexor . Unclear GSTA1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Glutathione S-transferase alpha-1 (GSTA1) DME0011 Homo sapiens
GSTA1_HUMAN
2.5.1.18
[2]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[2]
References
1 Selinexor was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 FDA label of Selinexor. The 2020 official website of the U.S. Food and Drug Administration.
3 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
4 SULT 1A3 single-nucleotide polymorphism and the single dose pharmacokinetics of inhaled salbutamol enantiomers: are some athletes at risk of higher urine levels? Drug Test Anal. 2015 Feb;7(2):109-13.

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