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]
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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

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]

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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.