Details of the Drug

General Information of Drug (ID: DM48JMC)

Drug Name

8-O-(4-chlorobenzenesulfonyl)manzamine F

Synonyms

CHEMBL400717; 8-O-(4-chlorobenzenesulfonyl)manzamine F

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

755.4

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C42H47ClN4O5S
IUPAC Name: [1-[(2R,4S,12R,13S,16Z)-13-hydroxy-7-oxo-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] 4-chlorobenzenesulfonate
Canonical SMILES: C1CCN2CCC3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=C7C=CC=C8OS(=O)(=O)C9=CC=C(C=C9)Cl
InChI: InChI=1S/C42H47ClN4O5S/c43-28-12-16-31(17-13-28)53(50,51)52-36-11-7-10-32-33-18-21-44-38(39(33)45-37(32)36)34-26-42(49)20-5-3-1-2-4-6-22-46-24-19-35(34)41(27-46)25-29-14-15-30(48)9-8-23-47(29)40(41)42/h1,3,7,10-13,16-18,21,26,29,35,40,45,49H,2,4-6,8-9,14-15,19-20,22-25,27H2/b3-1-/t29-,35?,40+,41-,42-/m0/s1
InChIKey: MSUMHGMGRZWLMN-WXPZYUJUSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Glycogen synthase kinase-3 (GSK-3) inhibitory activity and structure-activity relationship (SAR) studies of the manzamine alkaloids. Potential for ... J Nat Prod. 2007 Sep;70(9):1397-405.