C87

Momelotinib

Created:	2009-05-18
Last modified:	2018-08-01

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3 entries where C87 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	18

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Chemical Component Summary
Name	Momelotinib
Systematic Name (OpenEye OEToolkits)	~{N}-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide
Formula	C₂₃ H₂₂ N₆ O₂
Molecular Weight	414.46
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
Canonical SMILES	CACTVS	3.385	O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
InChI	InChI	1.03	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	InChI	1.03	ZVHNDZWQTBEVRY-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB11763
Name	Momelotinib
Groups	approved investigational
Description	Momelotinib is a Janus Kinase 1 (JAK1) and 2 (JAK2) inhibitor. It is a competitive inhibitor of JAK ATP binding.[A261566] First approved by the FDA on September 15, 2023,[L48206] momelotinib is used to treat myelofibrosis.[L48186] Myelofibrosis (MF) is a group of myeloproliferative neoplasms characterized by abnormal proliferative hematopoietic stem cells, leading to the release of cytokines and growth factors. MF includes primary MF (PMF), post-polycythemia vera (PV) MF, and post-essential thrombocythemia (ET) MF. Clinical manifestations of MF include anemia and thrombocytosis. Momelotinib works to block the JAK-signal transducer and activator of transcription (STAT) signalling pathway, which is aberrant in MF.[A261561, A261566, A261571]
Synonyms	N-(CYANOMETHYL)-4-(2-(4-MORPHOLINOANILINO)PYRIMIDIN-4-YL)BENZAMIDE Momelotinib dihydrochloride Momelotinib Momelotinib dihydrochloride monohydrate
Brand Names	Ojjaara
Indication	Momelotinib is indicated for the treatment of intermediate or high-risk myelofibrosis (MF), including primary MF or secondary MF [postpolycythemia vera (PV) and post-essential thrombocythemia (ET)], in adults with anemia.[L48186]
Categories	Acids, Carbocyclic Amides BCRP/ABCG2 Inhibitors BCRP/ABCG2 Substrates Benzene Derivatives Benzoates Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2B6 Inhibitors Cytochrome P-450 CYP2B6 Inhibitors (weak) Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors OATP1B1/SLCO1B1 Substrates OATP1B3 substrates P-glycoprotein substrates Protein Kinase Inhibitors UGT1A1 Inducers UGT1A1 Inhibitors UGT1A9 Inhibitors
CAS number	1056634-68-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase JAK1	MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRL...	unknown	inhibitor
Tyrosine-protein kinase JAK2	MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKS...	unknown	inhibitor
Tyrosine-protein kinase JAK3	MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLA...	unknown	inhibitor
Non-receptor tyrosine-protein kinase TYK2	MPLRHWGMARGSKPVGDGAQPMAAMGGLKVLLHWAGPGGGEPWVTFSESS...	unknown	inhibitor
Activin receptor type-1	MVDGVMILPVLIMIALPSPSMEDEKPKVNPKLYMCVCEGLSCGNEDHCEG...	unknown	inhibitor
Receptor-type tyrosine-protein kinase FLT3	MPALARDGGQLPLLVVFSAMIFGTITNQDLPVIKCVLINHKNNDSSVGKS...	unknown	inhibitor
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
Cytochrome P450 2C8	MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDI...	unknown	substrate
Cytochrome P450 2C9	MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDI...	unknown	substrate
Cytochrome P450 2C19	MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDV...	unknown	substrate
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate
Cytochrome P450 2B6	MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRG...	unknown	inhibitor
UDP-glucuronosyltransferase 1-1	MAVESQGGRPLVLGLLLCVLGPVVSHAGKILLIPVDGSHWLSMLGAIQQL...	unknown	inhibitor,inducer
UDP-glucuronosyltransferase 1-9	MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...	unknown	inhibitor
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown	substrate
ATP-binding cassette sub-family G member 2	MSSSNVEVFIPVSQGNTNGFPATASNDLKAFTEGAVLSFHNICYRVKLKS...	unknown	substrate,inhibitor
Solute carrier organic anion transporter family member 1B1	MDQNQHLNKTAEAQPSENKKTRYCNGLKMFLAALSLSFIAKTLGAIIMKS...	unknown	substrate
Solute carrier organic anion transporter family member 1B3	MDQHQHLNKTAESASSEKKKTRRCNGFKMFLAALSFSYIAKALGGIIMKI...	unknown	substrate
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682