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
• #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
  TTD ID: D08AES

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]

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.