Details of the Drug

General Information of Drug (ID: DMH8YMP)

Drug Name
PS-444035
Synonyms CHEMBL74943; PS-444035; BDBM50071556
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) 564.8
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H48N4O4
IUPAC Name
N-[(2S,3S)-1-[[5-(butylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
Canonical SMILES
CCCCNC(=O)CC(C(CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C2=CC=C(C=C2)CN3CCCC3)O
InChI
InChI=1S/C33H48N4O4/c1-4-6-18-34-30(39)22-29(38)28(21-25-12-8-7-9-13-25)35-33(41)31(24(3)5-2)36-32(40)27-16-14-26(15-17-27)23-37-19-10-11-20-37/h7-9,12-17,24,28-29,31,38H,4-6,10-11,18-23H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t24-,28?,29?,31-/m0/s1
InChIKey
XZUGYLKCDURJSJ-GBIMTFRJSA-N
Cross-matching ID
PubChem CID
44314383
ChEBI ID
CHEMBL74943
TTD ID
D07NFJ
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.