Details of the Drug

General Information of Drug (ID: DMF98Q0)

Drug Name
Momelotinib
Synonyms
Cyt387; 1056634-68-4; MOMELOTINIB; Cyt-387; N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)benzamide; CYT 387; CYT 11387; UNII-6O01GMS00P; N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide; 6O01GMS00P; CHEMBL1078178; AK102858; N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide; N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide; CYT387 sulfate salt; N-(Cyanomethyl)-4-(2-((4-morpholinophenyl)-amino)pyrimidin-4-yl)benzamide
Indication
Disease Entry ICD 11 Status REF
Myelofibrosis 2A20.2 Approved [1]
Polycythemia vera 2A20.4 Phase 2 [2]
Thrombocythemia 3B63 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 414.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H22N6O2
IUPAC Name
N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
Canonical SMILES
C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N
InChI
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
Cross-matching ID
PubChem CID
25062766
ChEBI ID
CHEMBL1078178
CAS Number
1056634-68-4
UNII
6O01GMS00P
DrugBank ID
DB11763
TTD ID
D0D5ZJ
INTEDE ID
DR1880
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 1 (JAK-1) TT6DM01 JAK1_HUMAN Modulator [1]
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Modulator [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [4]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [4]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [4]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [4]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptotic protease-activating factor 1 (APAF1) OTJWIVY0 APAF_HUMAN Gene/Protein Processing [5]
Bcl2-associated agonist of cell death (BAD) OT63ERYM BAD_HUMAN Gene/Protein Processing [5]
Eukaryotic translation initiation factor 4E (EIF4E) OTDAWNLA IF4E_HUMAN Gene/Protein Processing [5]
Eukaryotic translation initiation factor 4E-binding protein 3 (EIF4EBP3) OTYY2WS5 4EBP3_HUMAN Gene/Protein Processing [5]
Tyrosine-protein kinase JAK2 (JAK2) OTBIDOOR JAK2_HUMAN Post-Translational Modifications [5]
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Molecular Expression Atlas of This Drug

The Studied Disease Myelofibrosis
ICD Disease Classification 2A20.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Janus kinase 2 (JAK-2) DTT JAK2 2.46E-01 -0.41 -0.6
Cytochrome P450 2C8 (CYP2C8) DME CYP2C8 6.03E-01 7.61E-02 6.10E-01
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 1.93E-01 3.11E-01 8.10E-01
Mephenytoin 4-hydroxylase (CYP2C19) DME CYP2C19 1.67E-02 8.33E-01 1.75E+00
Cytochrome P450 2C9 (CYP2C9) DME CYP2C9 1.21E-01 5.16E-01 1.33E+00
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.23E-01 4.92E-01 1.13E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 216873
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Genetic determinants of response and survival in momelotinib-treated patients with myelofibrosis.Leukemia.2015 Mar;29(3):741-4.
4 Pharmacokinetics and disposition of momelotinib revealed a disproportionate human metabolite-resolution for clinical development. Drug Metab Dispos. 2018 Mar;46(3):237-247.
5 The effect of quercetin nanoparticle on cervical cancer progression by inducing apoptosis, autophagy and anti-proliferation via JAK2 suppression. Biomed Pharmacother. 2016 Aug;82:595-605. doi: 10.1016/j.biopha.2016.05.029. Epub 2016 Jun 9.