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

General Information of Drug (ID: DR3254)
Drug Name
JI-101
Synonyms
JI-101; 900573-88-8; CGI-1842; UNII-980M4N37DH; 980M4N37DH; 1-(1-((2-AMINOPYRIDIN-4-YL)METHYL)-1H-INDOL-4-YL)-3-(5-BROMO-2-METHOXYPHENYL)UREA; SCHEMBL5585996; CHEMBL3545155; MolPort-044-567-620; BCP16892; EX-A2371; JI 101; ZINC38255464; AKOS030526978; SB16904; DB12744; CS-5636; Urea, N-(1-((2-amino-4-pyridinyl)methyl)-1H-indol-4-yl)-N'-(5-bromo-2-methoxyphenyl)-; KB-77988; HY-16265
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 466.3 Topological Polar Surface Area 94.2
Heavy Atom Count 30 Rotatable Bond Count 5
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
11691242
CAS Number
900573-88-8
TTD Drug ID
D0Z7IW
Formula
C22H20BrN5O2
Canonical SMILES
COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
InChI
InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKey
ZXBFYBLSJMEBEP-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
JI-101 M1 DM019755 N. A. Oxidation - Dihydroxylation 1 [2]
JI-101 M3 DM019757 N. A. Oxidation - Monohydroxylation 1 [2]
JI-101 M2 DM019756 N. A. Oxidation - Monohydroxylation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012487 JI-101 JI-101 M1 Oxidation - Dihydroxylation CYP2C19 ... [2]
MR012489 JI-101 JI-101 M3 Oxidation - Monohydroxylation Unclear [2]
MR012488 JI-101 M1 JI-101 M2 Oxidation - Monohydroxylation Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Therapeutic targeting of EPH receptors and their ligands. Nat Rev Drug Discov. 2014 Jan;13(1):39-62.
2 Pharmacokinetics, tissue distribution and identification of putative metabolites of JI-101 - a novel triple kinase inhibitor in rats

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