Details of the Drug

General Information of Drug (ID: DMK12C0)

Drug Name
L-mannitol derivative
Synonyms CHEMBL410049; L-mannitol derivative; BDBM50173733
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): 4 Molecular Weight (mw) 796.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H44Br2N4O8
IUPAC Name
(2R,3R,4R,5R)-2,5-bis[(E)-3-bromoprop-2-enoxy]-1-N',6-N'-bis(4-tert-butylbenzoyl)-3,4-dihydroxyhexanedihydrazide
Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)NNC(=O)C2=CC=C(C=C2)C(C)(C)C)(C)C
InChI
InChI=1S/C34H44Br2N4O8/c1-33(2,3)23-13-9-21(10-14-23)29(43)37-39-31(45)27(47-19-7-17-35)25(41)26(42)28(48-20-8-18-36)32(46)40-38-30(44)22-11-15-24(16-12-22)34(4,5)6/h7-18,25-28,41-42H,19-20H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/b17-7+,18-8+/t25-,26-,27-,28-/m1/s1
InChIKey
GBIFQWZWWHMHND-MNSGAQFXSA-N
Cross-matching ID
PubChem CID
11578664
ChEBI ID
CHEMBL410049
TTD ID
D08AES
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasmodium Plasmepsin 1 (Malaria PLA1) TTH9VL3 PLM1_PLAFA Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations. J Med Chem. 2005 Sep 22;48(19):6090-106.