Details of the Drug

General Information of Drug (ID: DM8XAWU)

Drug Name
12,13-DEHYDROMANZAMINE A
Synonyms 12,13-dehydromanzamine A; CHEMBL268202
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 530.7
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C36H42N4
IUPAC Name
(2R,4R,5Z,12S,13Z,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,13,16,25-tetraene
Canonical SMILES
C1CCN2CCC3C(=C/C(=C/C/C=C\\C1)/[C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)C6=NC=CC7=C6NC8=CC=CC=C78
InChI
InChI=1S/C36H42N4/c1-2-5-11-20-39-22-18-31-30(33-34-29(17-19-37-33)28-15-9-10-16-32(28)38-34)23-26(13-7-3-1)35-36(31,25-39)24-27-14-8-4-6-12-21-40(27)35/h1,3,8-10,13-17,19,23,27,31,35,38H,2,4-7,11-12,18,20-22,24-25H2/b3-1-,14-8-,26-13-/t27-,31?,35-,36-/m0/s1
InChIKey
XJPQQKQCGFEXKO-SGYLFFKUSA-N
Cross-matching ID
PubChem CID
23643835
TTD ID
D0NL1F

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]
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.