Details of the Drug

General Information of Drug (ID: DMC7ADZ)

Drug Name	Manzamine Y
Synonyms	manzamine Y; CHEBI:66668; (4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(6-hydroxy-9H-beta-carbolin-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-ol
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 2	Molecular Weight (mw)	564.8
	Topological Polar Surface Area (xlogp)	5.3
	Rotatable Bond Count (rotbonds)	1
	Hydrogen Bond Donor Count (hbonddonor)	3
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C36H44N4O2 IUPAC Name (1R,2R,4R,5Z,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol Canonical SMILES C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O InChI InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30-,34+,35-,36-/m0/s1 InChIKey CANRNZBVKKQKEQ-FFMUKQARSA-N
Cross-matching ID	PubChem CID 10393120 ChEBI ID CHEBI:66668 TTD ID D05GIC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycogen synthase kinase-3 beta (GSK-3B)	TTRSMW9	GSK3B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycogen synthase kinase-3 beta (GSK-3B)	DTT	GSK3B	1.26E-01	-0.23	-0.77

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Manzamine B and E and ircinal A related alkaloids from an Indonesian Acanthostrongylophora sponge and their activity against infectious, tropical p... J Nat Prod. 2006 Jul;69(7):1034-40.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.
4	The GSK3 kinase inhibitor lithium produces unexpected hyperphosphorylation of -catenin, a GSK3 substrate, in human glioblastoma cells. Biol Open. 2018 Jan 26;7(1):bio030874.
5	Evidence for irreversible inhibition of glycogen synthase kinase-3beta by tideglusib. J Biol Chem. 2012 Jan 6;287(2):893-904.
6	9-ING-41, a small molecule inhibitor of GSK-3beta, potentiates the effects of anticancer therapeutics in bladder cancer. Sci Rep. 2019 Dec 27;9(1):19977.
7	Company report (Neurim Pharmaceuticals)
8	1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3 beta. Bioorg Med Chem Lett. 2004 Jan 19;14(2):413-6.
9	Selective glycogen synthase kinase 3 inhibitors potentiate insulin activation of glucose transport and utilization in vitro and in vivo. Diabetes. 2003 Mar;52(3):588-95.
10	Identification of novel scaffold of benzothiazepinones as non-ATP competitive glycogen synthase kinase-3beta inhibitors through virtual screening. Bioorg Med Chem Lett. 2012 Dec 1;22(23):7232-6.
11	Fragment and knowledge-based design of selective GSK-3beta inhibitors using virtual screening models. Eur J Med Chem. 2009 Jun;44(6):2361-71.