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

General Information of Drug (ID: DR2925)
Drug Name
UK-369003
Synonyms .
Indication Erectile dysfunction [ICD11: HA00-HA01] Discontinued in Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 519.6 Topological Polar Surface Area 140
Heavy Atom Count 36 Rotatable Bond Count 10
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
135536943
CAS Number
334826-98-1
TTD Drug ID
D0N5SC
Formula
C23H33N7O5S
Canonical SMILES
CCC1=C2C(=NN1CCOC)C(=O)NC(=N2)C3=C(N=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC
InChI
InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31)
InChIKey
YPFZMBHKIVDSNR-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
UK-369003 M1 PDM014497 N. A. Conjugation - N-Glucuronidation of 3-substituted pyridine 1 Human
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]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6558).
2 Application of physiologically based pharmacokinetic modeling to understanding the clinical pharmacokinetics of UK-369,003

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