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

General Information of Drug (ID: DR1818)
Drug Name
SB-1317
Synonyms
SB-1317; SB-1317 free base; SB1317; SCHEMBL2298965; SCHEMBL823947; TG02 [WHO-DD]; Tube011; ZINC68251500; Zotiraciclib; Zotiraciclib [USAN]; 1204918-72-8; 14-Methyl-20-oxa-5,7,14,27-tetraazatetracyclo [19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene; 14-methyl-20-oxa-5,7,14,27-tetraazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene; 40D08182TT; 937270-47-8; AOB87361; BCP07033; C23H24N4O; CHEMBL1944698; EX-A239; EX45; GTPL9095; SCHEMBL17595943; TG-02; TG02; UNII-40D08182TT
Indication Brain cancer [ICD11: 2A00] Phase 1/2 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 372.5 Topological Polar Surface Area 50.3
Heavy Atom Count 28 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
16739650
PubChem SID
26698510 ; 46148847 ; 136923474 ; 136967258 ; 137926659 ; 152258630 ; 160647465 ; 172919550 ; 185990486 ; 223405965 ; 227098343 ; 228421311 ; 252451715 ; 252480863
CAS Number
1204918-72-8
TTD Drug ID
D0P0KN
Formula
C23H24N4O
Canonical SMILES
CN1CC=CCCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1
InChI
1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
InChIKey
VXBAJLGYBMTJCY-NSCUHMNNSA-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
Dehydro lercanidipine DM005758
97961399
Oxidation - Oxidationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006148 SB-1317 Dehydro lercanidipine Oxidation - Oxidationn CYP3A4 [2]
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
[1]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
References
1 Preclinical metabolism and pharmacokinetics of SB1317 (TG02), a potent CDK/JAK2/FLT3 inhibitor. Drug Metab Lett. 2012 Mar;6(1):33-42.
2 Instability of calcium channel antagonists during sample preparation for LC-MS-MS analysis of serum samples

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