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

General Information of Drug (ID: DR4028)
Drug Name
STX 64
Synonyms BN-83495; STX-64; (6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl) sulfamate; 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE; 667-Coumate
Indication Prostate cancer [ICD11: 2C82] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 309.34 Topological Polar Surface Area 104
Heavy Atom Count 21 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
5287541
CAS Number
288628-05-7
TTD Drug ID
D05NJI
Formula
C14H15NO5S
Canonical SMILES
C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N
InChI
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
InChIKey
DSLPMJSGSBLWRE-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
667-Coumarin DM015455
5415867
Unclear - Unclear 1 [2]
STX 64 metabolite M13 DM016790
155804684
Oxidation - Hydroxylation 1 [2]
STX 64 metabolite M14 DM016788
155804653
Oxidation - Hydroxylation 1 [2]
STX 64 metabolite M18 DM017325 N. A. Unclear - Unclear 1 [2]
STX 64 metabolite M7 DM016791
155804702
Oxidation - Hydroxylation 1 [2]
STX 64 metabolite M9 DM017329 N. A. Oxidation - Hydroxylation 1 [2]
STX 64 metabolite M11 DM017323 N. A. Unclear - Unclear 2 [2]
STX 64 metabolite M12 DM017328 N. A. Unclear - Unclear 2 [2]
STX 64 metabolite M15 DM017327 N. A. Oxidation - Hydroxylation 2 [2]
STX 64 metabolite M16 DM017321 N. A. Oxidation - Hydroxylation 2 [2]
STX 64 metabolite M17 DM016730
146048023
Conjugation - 3-O-sulfation 2 [2]
STX 64 metabolite M8 DM016787
155804626
Unclear - Unclear 2 [2]
STX 64 metabolite M8 DM016787
155804626
Oxidation - Hydroxylation 2 [2]
STX 64 metabolite P-36 DM017326 N. A. Unclear - Unclear 2 [2]
STX 64 metabolite M1 DM017324 N. A. Unclear - Unclear 3 [2]
STX 64 metabolite M2 DM017322 N. A. Conjugation - 3-O-sulfation 3 [2]
⏷ Show the Full List of 16  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008425 STX 64 STX 64 metabolite M13 Oxidation - Hydroxylation CYP3A4 ... [2]
MR008428 STX 64 667-Coumarin Unclear - Unclear Unclear [2]
MR008432 STX 64 STX 64 metabolite M7 Oxidation - Hydroxylation CYP2C9 ... [2]
MR008434 STX 64 STX 64 metabolite M18 Unclear - Unclear CYP2C9 [2]
MR008436 STX 64 STX 64 metabolite M14 Oxidation - Hydroxylation CYP3A4 ... [2]
MR008443 STX 64 STX 64 metabolite M9 Oxidation - Hydroxylation CYP2C8 [2]
MR008429 667-Coumarin STX 64 metabolite M11 Unclear - Unclear Unclear [2]
MR008431 667-Coumarin STX 64 metabolite M16 Oxidation - Hydroxylation Unclear [2]
MR008438 667-Coumarin STX 64 metabolite P-36 Unclear - Unclear Unclear [2]
MR008439 667-Coumarin STX 64 metabolite M8 Unclear - Unclear Unclear [2]
MR008440 667-Coumarin STX 64 metabolite M17 Conjugation - 3-O-sulfation SULT [2]
MR008441 667-Coumarin STX 64 metabolite M12 Unclear - Unclear UGT [2]
MR008442 667-Coumarin STX 64 metabolite M15 Oxidation - Hydroxylation Unclear [2]
MR008426 STX 64 metabolite M13 STX 64 metabolite M16 Oxidation - Hydroxylation Unclear [2]
MR008437 STX 64 metabolite M14 STX 64 metabolite M15 Oxidation - Hydroxylation Unclear [2]
MR008435 STX 64 metabolite M18 STX 64 metabolite P-36 Unclear - Unclear Unclear [2]
MR008433 STX 64 metabolite M7 STX 64 metabolite M8 Oxidation - Hydroxylation Unclear [2]
MR008430 STX 64 metabolite M11 STX 64 metabolite M1 Unclear - Unclear UGT [2]
MR008427 STX 64 metabolite M16 STX 64 metabolite M2 Conjugation - 3-O-sulfation UGT [2]
⏷ Show the Full List of 19 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
Sulfotransferase (SULT) DMEN061 . Not Available Not Available [2]
UDP-glucuronyltransferase (UGT) DMEN064 . Not Available Not Available [2]
⏷ Show the Full List of 7  DME(s)
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800020388)
2 In vitro metabolism of irosustat, a novel steroid sulfatase inhibitor: interspecies comparison, metabolite identification, and metabolic enzyme identification

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