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

General Information of Drug (ID: DR3111)
Drug Name
(+)-JQ1
Synonyms
1268524-70-4; (+)-JQ-1; JQ1 compound; (+)-JQ1; JQ-1; UNII-1MRH0IMX0W; (S)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate; (S)-JQ1; 1MRH0IMX0W; JQ1; CHEMBL1957266; AK109409; (S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate; (S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate; (S)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3
Indication Testicular cancer [ICD11: 2C80] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 457 Topological Polar Surface Area 97.6
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
46907787
ChEBI ID
CHEBI:95080
CAS Number
1268524-70-4
TTD Drug ID
D0ZW4W
Formula
C23H25ClN4O2S
Canonical SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
InChIKey
DNVXATUJJDPFDM-KRWDZBQOSA-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
(+)-JQ1 Metabolite M1 DM018195 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M2 DM018196 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M3 DM018197 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M4 DM016244
66828107
Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M5 DM018198 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M6 DM018199 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M7 DM018200 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M8 DM018201 N. A. Unclear - Unclear 1 [2]
(+)-JQ1 Metabolite M9 DM018202 N. A. Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010130 (+)-JQ1 (+)-JQ1 Metabolite M1 Unclear - Unclear CYP3A4 ... [2]
MR010131 (+)-JQ1 (+)-JQ1 Metabolite M2 Unclear - Unclear Unclear [2]
MR010132 (+)-JQ1 (+)-JQ1 Metabolite M3 Unclear - Unclear CYP3A4 [2]
MR010133 (+)-JQ1 (+)-JQ1 Metabolite M4 Unclear - Unclear CYP3A4 [2]
MR010134 (+)-JQ1 (+)-JQ1 Metabolite M5 Unclear - Unclear CYP3A4 [2]
MR010135 (+)-JQ1 (+)-JQ1 Metabolite M6 Unclear - Unclear CYP3A4 [2]
MR010136 (+)-JQ1 (+)-JQ1 Metabolite M7 Unclear - Unclear CYP3A4 ... [2]
MR010137 (+)-JQ1 (+)-JQ1 Metabolite M8 Unclear - Unclear CYP3A4 [2]
MR010138 (+)-JQ1 (+)-JQ1 Metabolite M9 Unclear - Unclear CYP3A4 [2]
⏷ Show the Full List of 9 MR(s)
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Metabolism of JQ1, an inhibitor of bromodomain and extra terminal bromodomain proteins, in human and mouse liver microsomes?

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