Details of the Drug

General Information of Drug (ID: DM73WB2)

Drug Name

KNI-10762

Synonyms

KNI-10762; CHEMBL1209495; BDBM50323467

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)

703.9

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C38H49N5O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[4-[2-aminoethyl(methyl)amino]-2,6-dimethylphenoxy]acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Canonical SMILES: CC1=CC(=CC(=C1OCC(=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)C)N(C)CCN
InChI: InChI=1S/C38H49N5O6S/c1-23-17-27(42(5)16-15-39)18-24(2)34(23)49-21-31(45)40-29(19-25-11-7-6-8-12-25)33(46)37(48)43-22-50-38(3,4)35(43)36(47)41-32-28-14-10-9-13-26(28)20-30(32)44/h6-14,17-18,29-30,32-33,35,44,46H,15-16,19-22,39H2,1-5H3,(H,40,45)(H,41,47)/t29-,30+,32-,33-,35+/m0/s1
InChIKey: DQMDEHSLPXZFSC-WLYLRDIASA-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	Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution. Bioorg Med Chem Lett. 2010 Aug 15;20(16):4836-9.