Details of the Drug

General Information of Drug (ID: DMT4YFR)

Drug Name
PS-662477
Synonyms CHEMBL74562; PS-662477; BDBM50071550
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) 541.7
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H43N3O6
IUPAC Name
N-[(2S,3S)-1-[[5-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
Canonical SMILES
CCCCNC(=O)CC(C(CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C2=C(C=C(C=C2)OC)OC)O
InChI
InChI=1S/C30H43N3O6/c1-6-8-16-31-27(35)19-25(34)24(17-21-12-10-9-11-13-21)32-30(37)28(20(3)7-2)33-29(36)23-15-14-22(38-4)18-26(23)39-5/h9-15,18,20,24-25,28,34H,6-8,16-17,19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t20-,24?,25?,28-/m0/s1
InChIKey
BLKHGZANZRGYRY-WUCHSTEBSA-N
Cross-matching ID
PubChem CID
44314223
ChEBI ID
CHEMBL74562
TTD ID
D00QMZ
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 2 (Malaria PLA2) TTXMNHO PLM2_PLAFA Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of potent inhibitors of Plasmodium falciparum plasmepsin II from an encoded statine combinatorial library. Bioorg Med Chem Lett. 1998 Sep 8;8(17):2315-20.