Details of the Drug

General Information of Drug (ID: DMP7M8O)

Drug Name

KNI-10313

Synonyms

KNI-10313; CHEMBL394359; BDBM50209562

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)

718.9

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C38H46N4O6S2
IUPAC Name: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[[2-(4-methylphenyl)acetyl]amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Canonical SMILES: CC1=CC=C(C=C1)CC(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)(C)C)O
InChI: InChI=1S/C38H46N4O6S2/c1-23-14-16-25(17-15-23)19-31(44)39-29(21-49-4)35(46)40-28(18-24-10-6-5-7-11-24)33(45)37(48)42-22-50-38(2,3)34(42)36(47)41-32-27-13-9-8-12-26(27)20-30(32)43/h5-17,28-30,32-34,43,45H,18-22H2,1-4H3,(H,39,44)(H,40,46)(H,41,47)/t28-,29-,30+,32-,33-,34+/m0/s1
InChIKey: OMAVDDWHFQLABL-DYCNJNKSSA-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Additional interaction of allophenylnorstatine-containing tripeptidomimetics with malarial aspartic protease plasmepsin II. Bioorg Med Chem Lett. 2007 Jun 1;17(11):3048-52.