Details of the Drug

General Information of Drug (ID: DMAX06G)

Drug Name
AZUMAMIDE E
Synonyms azumamide E; CHEMBL402363
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): 1 Molecular Weight (mw) 514.6
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H38N4O6
IUPAC Name
(Z)-6-[(2R,5R,8R,11R,12S)-8-benzyl-5,12-dimethyl-3,6,9,13-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclotridec-11-yl]hex-4-enoic acid
Canonical SMILES
C[C@H]1[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C(C)C)C)CC2=CC=CC=C2)C/C=C\\CCC(=O)O
InChI
InChI=1S/C27H38N4O6/c1-16(2)23-27(37)28-18(4)25(35)30-21(15-19-11-7-5-8-12-19)26(36)29-20(17(3)24(34)31-23)13-9-6-10-14-22(32)33/h5-9,11-12,16-18,20-21,23H,10,13-15H2,1-4H3,(H,28,37)(H,29,36)(H,30,35)(H,31,34)(H,32,33)/b9-6-/t17-,18+,20+,21+,23+/m0/s1
InChIKey
DMXROUYLQHFRCS-GIORXHJXSA-N
Cross-matching ID
PubChem CID
16095101
TTD ID
D0E9DD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_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
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Evaluation of antiangiogenic activity of azumamides by the in vitro vascular organization model using mouse induced pluripotent stem (iPS) cells. Bioorg Med Chem Lett. 2008 May 1;18(9):2982-4.