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

General Information of Drug (ID: DR1846)
Drug Name
LY-2603618
Synonyms
Rabusertib; LY 2603618; LY-2603618; LY2603618; LY2603618 (IC-83); Rabusertib [USAN:INN]; ly2603618 IC-83; (S)-1-(5-bromo-4-methyl-2-(morpholin-2-ylmethoxy)phenyl)-3-(5-methylpyrazin-2-yl)urea; 3-(5-Bromo-4-methyl-2-[(2s)-morpholin-2-ylmethoxy]phenyl)-1-(5-methylpyrazin-2-yl)urea; 3S9L1NU6U7; 911222-45-2; IC-83; N-[5-Bromo-4-methyl-2-[(2S)-2-morpholinylmethoxy)phenyl]-N'-(5-methyl-2-pyrazinyl)urea; UNII-3S9L1NU6U7; n-(5-bromo-4-methyl-2-((2s)-2-morpholinylmethoxy)phenyl)-n'-(5-methyl-2-pyrazinyl)urea
Indication Pancreatic cancer [ICD11: 2C10] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 436.3 Topological Polar Surface Area 97.4
Heavy Atom Count 27 Rotatable Bond Count 5
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
11955855
PubChem SID
17399809 ; 24481461 ; 36453169 ; 77268992 ; 136340188 ; 136349524 ; 136367655 ; 136367891 ; 140472988 ; 144116162 ; 152258593 ; 160647428 ; 162011919 ; 162038076 ; 162109042 ; 164023434 ; 170467345 ; 172232490 ; 174007107 ; 174510191 ; 174531422 ; 185969758 ; 198976853 ; 223705091 ; 226644713 ; 246865050 ; 249565643 ; 251963138 ; 252110175
ChEBI ID
CHEBI:124917
CAS Number
911222-45-2
TTD Drug ID
D00NZL
Formula
C18H22BrN5O3
Canonical SMILES
CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OCC3CNCCO3
InChI
1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
InChIKey
SYYBDNPGDKKJDU-ZDUSSCGKSA-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
LY-2603618 Metabolite H2 DM019894 N. A. Oxidation - Hydroxylation 1 [2]
LY-2603618 Metabolite H3 DM019896 N. A. Oxidation - Hydroxylation 1 [2]
LY-2603618 Metabolite H1 DM019895 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012667 LY-2603618 LY-2603618 Metabolite H2 Oxidation - Hydroxylation CYP3A4 ... [2]
MR012669 LY-2603618 LY-2603618 Metabolite H3 Oxidation - Hydroxylation CYP3A4 ... [2]
MR012668 LY-2603618 Metabolite H2 LY-2603618 Metabolite H1 Unclear - Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
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]
References
1 ClinicalTrials.gov (NCT00988858) A Study of Advanced or Metastatic Non-small Cell Lung Cancer.
2 Disposition and metabolism of LY2603618, a Chk-1 inhibitor following intravenous administration in patients with advanced and/or metastatic solid tumors. Xenobiotica. 2014 Sep;44(9):827-41.

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