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

General Information of Drug (ID: DR1880)
Drug Name
CYT-387
Synonyms
CYT 11387; CYT 387; Cyt-387; Cyt387; MOMELOTINIB; Momelotinib (CYT387); 1056634-68-4; 6O01GMS00P; AK102858; CHEMBL1078178; N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide; N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide; N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide; N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide; N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide; UNII-6O01GMS00P
Indication Myelofibrosis [ICD11: 2A22] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 414.5 Topological Polar Surface Area 103
Heavy Atom Count 31 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
25062766
PubChem SID
56399705 ; 57547838 ; 103743167 ; 104145378 ; 124360692 ; 124757657 ; 125164461 ; 125329924 ; 126626053 ; 135264539 ; 135685340 ; 135685341 ; 135685358 ; 136340258 ; 136349480 ; 136367611 ; 136920393 ; 137275866 ; 141008222 ; 144115871 ; 152044043 ; 152258277 ; 152344050 ; 160647116 ; 160832829 ; 162011551 ; 162037827 ; 162108949 ; 162202685 ; 163095742 ; 163312345 ; 163397224 ; 163908034 ; 164045353 ; 164194015 ; 170497647 ; 172918915 ; 174561051 ; 177749171 ; 180386993 ; 186014831 ; 198982471 ; 204365729 ; 223366122 ; 223377998 ; 223617445 ; 223653818 ; 223705187 ; 228364131 ; 242060323
ChEBI ID
CHEBI:91407
CAS Number
1056634-68-4
TTD Drug ID
D0D5ZJ
Formula
C23H22N6O2
Canonical SMILES
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N
InChI
1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
InChIKey
ZVHNDZWQTBEVRY-UHFFFAOYSA-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
CYT-387 M1 PDM007414 N. A. Oxidation - Oxidation of pyrimidine 1 Human
CYT-387 M2 PDM007415 N. A. Other reaction - Degradation of aliphatic nitrile to carboxylic acid 1 Gut microbial environment
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 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_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 ClinicalTrials.gov (NCT01969838) Momelotinib Versus Ruxolitinib in Subjects With Myelofibrosis.
2 Pharmacokinetics and disposition of momelotinib revealed a disproportionate human metabolite-resolution for clinical development. Drug Metab Dispos. 2018 Mar;46(3):237-247.

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