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

General Information of Drug (ID: DR3180)
Drug Name
VATALANIB
Synonyms
Vatalanib; 212141-54-3; Vatalanib base; N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine; PTK787; Pynasunate; CGP 79787; Vatalanib free base; PTK-787; Vatalanib (free base); Vatalinib; ZK-232934; CGP-79787; ZK222584; PTK/ZK; CHEMBL101253; N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine; UNII-5DX9U76296; CHEBI:90620; YCOYDOIWSSHVCK-UHFFFAOYSA-N; 1-(4-chloroanilino)-4-(4-pyridylmethyl)phthalazine; 5DX9U76296; NCGC00181350-01; 1-Phthalazinamine,N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-; DSSTox_CID_26919
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 346.8 Topological Polar Surface Area 50.7
Heavy Atom Count 25 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
151194
ChEBI ID
CHEBI:90620
CAS Number
212141-54-3
TTD Drug ID
D0P6DJ
Formula
C20H15ClN4
Canonical SMILES
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4
InChI
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
InChIKey
YCOYDOIWSSHVCK-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
VATALANIB metabolite M1 DM017213 N. A. Unclear - Unclear 1 [4]
VATALANIB metabolite M15 DM016802
156028063
Conjugation - Glucuronidation 1 [2]
VATALANIB metabolite M17 DM015953
17972533
Unclear - Unclear 1 [2]
VATALANIB metabolite M24 DM016005
22386455
Oxidation - Hydroxylation 1 [2]
VATALANIB metabolite M26 DM016013
22741987
Oxidation - Hydroxylation 1 [2]
VATALANIB metabolite M38 DM016665
136259166
Oxidation - Hydroxylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008277 VATALANIB VATALANIB metabolite M1 Unclear - Unclear CYP2C9 [4]
MR008278 VATALANIB VATALANIB metabolite M15 Conjugation - Glucuronidation Unclear [2]
MR008279 VATALANIB VATALANIB metabolite M17 Unclear - Unclear Unclear [2]
MR008280 VATALANIB VATALANIB metabolite M24 Oxidation - Hydroxylation Unclear [2]
MR008281 VATALANIB VATALANIB metabolite M38 Oxidation - Hydroxylation Unclear [2]
MR008282 VATALANIB VATALANIB metabolite M26 Oxidation - Hydroxylation Unclear [2]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[4]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
⏷ Show the Full List of 7  DME(s)
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: 5705).
2 Metabolism and disposition of vatalanib (PTK787/ZK-222584) in cancer patients
3 Vatalanib population pharmacokinetics in patients with myelodysplastic syndrome: CALGB 10105 (Alliance)
4 Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9

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