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

General Information of Drug (ID: DR1853)
Drug Name
ABT-751
Synonyms
ABT 751; ABT-751; ABT-751 (E7010); ABT751; E-7010; WDT5V5OB9F; 141430-65-1; Benzenesulfonamide,N-[2-[(4-hydroxyphenyl)amino]-3-pyridinyl]-4-methoxy-; CHEMBL20684; E 7010; E7010; N-(2-((4-Hydroxyphenyl)amino)-3-pyridinyl)-4-methoxybenzenesulfonamide; N-(2-(4-hydroxyphenylamino)pyridin-3-yl)-4-methoxybenzenesulfonamide; N-[2-[(4-HYDROXYPHENYL)AMINO]-3-PYRIDYL]-4-METHOXYBENZENESULFONAMIDE; N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxybenzenesulfonamide; UNII-WDT5V5OB9F
Indication Breast cancer [ICD11: 2C60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 371.4 Topological Polar Surface Area 109
Heavy Atom Count 26 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
3035714
ChEBI ID
CHEBI:95043
CAS Number
141430-65-1
TTD Drug ID
D09EHO
Formula
C18H17N3O4S
Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O
InChI
1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)
InChIKey
URCVCIZFVQDVPM-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
ABT-751 glucuronide DM006708 N. A. Unclear 1 [2]
ABT-751 sulfate DM006709 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007242 ABT-751 ABT-751 glucuronide Unclear UGT1A1 ... [2]
MR007243 ABT-751 ABT-751 sulfate Unclear SULT1A1 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Sulfotransferase 1B1 (SULT1B1) DME0380 Homo sapiens
ST1B1_HUMAN
2.8.2.1
[2]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A4 (UGT1A4) DME0048 Homo sapiens
UD14_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[2]
References
1 ClinicalTrials.gov (NCT00436852) ABT-751 in Treating Children With Neuroblastoma That Has Relapsed or Not Responded to Previous Treatment.
2 Preclinical discovery of candidate genes to guide pharmacogenetics during phase I development: the example of the novel anticancer agent ABT-751. Pharmacogenet Genomics. 2013 Jul;23(7):374-81.

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