XMU-MP-1 (CHEBI:231615)

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CHEBI:231615 - XMU-MP-1

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ChEBI ID	CHEBI:231615
ChEBI Name	XMU-MP-1
Stars
Definition	An organic heterotricyclic compound that is 5,10-dihydro-6H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-6-one substituted by (4-sulfamoylphenyl)amino, methyl and methyl groups at positions 2, 5 and 10, respectively. It is an inhibitor of the Hippo pathway kinases MST1 and MST2 (IC₅₀ = 71.1 and 38.1 nM, respectively).
Last Modified	17 September 2024
Submitter	amillett1
Downloads	Molfile

Formula	C17H16N6O3S2
Net Charge	0
Average Mass	416.488
Monoisotopic Mass	416.07253
SMILES	CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChI	InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
InChIKey	YRDHKIFCGOZTGD-UHFFFAOYSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.
Applications:	hepatoprotective agent Any compound that is able to prevent damage to the liver. bone density conservation agent An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis. cardioprotective agent Any protective agent that is able to prevent damage to the heart.

ChEBI Ontology

Outgoing Relation(s)
	XMU-MP-1 (CHEBI:231615) has role bone density conservation agent (CHEBI:50646)
	XMU-MP-1 (CHEBI:231615) has role cardioprotective agent (CHEBI:77307)
	XMU-MP-1 (CHEBI:231615) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
	XMU-MP-1 (CHEBI:231615) has role hepatoprotective agent (CHEBI:62868)
	XMU-MP-1 (CHEBI:231615) is a organic heterotricyclic compound (CHEBI:26979)
	XMU-MP-1 (CHEBI:231615) is a secondary amino compound (CHEBI:50995)
	XMU-MP-1 (CHEBI:231615) is a sulfonamide (CHEBI:35358)
	XMU-MP-1 (CHEBI:231615) is a tertiary amino compound (CHEBI:50996)

IUPAC Name
4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide

Synonyms	Source
4-((5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino)benzenesulfonamide	SUBMITTER
XMU-MP1	SUBMITTER
XMU MP 1	ChEBI

Registry Numbers	Sources
CAS:2061980-01-4	SUBMITTER

Citations