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

General Information of Drug (ID: DR5866)
Drug Name
Lestaurtinib
Synonyms A 1544750; CEP 701; KT 5555; KT5555; SP 924; CEP-701; KT-5555; SPM-924; Lestaurtinib (USAN/INN)
Indication Acute lymphoblastic leukemia [ICD11: 2B33] Phase 3 [1]
Psoriasis vulgaris [ICD11: ICD11: EA90] Phase 2/3 [2]
Acute myeloid leukaemia [ICD11: ICD11: 2A60] Phase 2 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 439.5 Topological Polar Surface Area 88.6
Heavy Atom Count 33 Rotatable Bond Count 1
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
126565
ChEBI ID
CHEBI:91471
CAS Number
111358-88-4
TTD Drug ID
D0V9WF
Formula
C26H21N3O4
Canonical SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O
InChI
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
InChIKey
UIARLYUEJFELEN-LROUJFHJSA-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
Lestaurtinib M1 PDM014279 N. A. Hydrolysis - Hydrolysis of cyclic secondary carboxamide 0 Human
Lestaurtinib M2 PDM014280 N. A. Conjugation - Alkyl-OH-glucuronidation 0 Human
Lestaurtinib M3 PDM014281 N. A. Conjugation - Alkyl-OH-glucuronidation 0 Human
Lestaurtinib M4 PDM014282 N. A. Conjugation - Sulfation of primary alcohol 0 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
[4]
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: 5672).
2 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: 5672).
3 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: 5672).
4 Lestaurtinib, a multitargeted tyrosine kinase inhibitor: from bench to bedside

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