Momelotinib Dihydrochloride

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CAS Number

1380317-28-1

Molecular Formula

C23H23ClN6O2

Molecular Weight

450.93

Chemical Information

Momelotinib Dihydrochloride

Momelotinib Dihydrochloride is the dihydrochloride salt form of momelotinib, an orally bioavailable small molecule inhibitor of wild-type (WT) Janus kinases 1 and 2 (JAK1/2), the JAK2 mutant form JAK2V617F, and activin A receptor type 1 (ACVR1; activin receptor like kinase 2; ALK2), with antineoplastic activity. Upon oral administration, momelotinib competes with JAK1/2 for ATP binding, which results in inhibition of JAK1/2 activation, inhibition of the JAK-STAT signaling pathway, and leads to the induction of apoptosis and a reduction of tumor cell proliferation in JAK1/2-expressing tumor cells. In addition, the inhibition of ALK2 prevents liver hepcidin formation, increases iron availability and increases red blood cell (RBC) production. JAK2 is the most common mutated gene in bcr-abl-negative myeloproliferative disorders; the JAK2V617F gain-of-function mutation involves a valine-to-phenylalanine modification at position 617. The JAK-STAT signaling pathway is a major mediator of cytokine activity and is often dysregulated in a variety of tumor cell types.

CAS Number	1380317-28-1
PubChem CID	57345482
IUPAC Name	N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide;dihydrochloride
Molecular Formula	C23H24Cl2N6O2
Molecular Weight	487.4
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	33
Formal Charge	0
Complexity	615

SMILES

C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N.Cl.Cl

InChI

InChI=1S/C23H22N6O2.2ClH/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);2*1H

InChIKey

IPNATXQRPWRHKD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1380317-28-1

CID: 57345482

Formula: C23H24Cl2N6O2

MW: 487.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	487.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	486.1337794
Monoisotopic Mass	486.1337794
Topological Polar Surface Area	103 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	615
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
FFC31728	Momelotinib dihydrochloride
HY-W064657-01	Momelotinib (dihydrochloride)
HY-10961S8	Momelotinib-d4 (dihydrochloride hydrate)
T1849-01	Momelotinib
GSB63606-01	Momelotinib sulfate
MBS3846085-01	Momelotinib Mesylate
GTR19209026-01	Momelotinib HCl
C08367-50mg	Momelotinib (CYT387)
HY-10963	Momelotinib (mesylate)
AR-M05041-01	Momelotinib-d4

Momelotinib Dihydrochloride

Chemical Information

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