Details of the Drug

General Information of Drug (ID: DMM5SDT)

Drug Name

KNI-10074

Synonyms

KNI-10074; CHEMBL510300; (4r)-3-[(2s,3s)-3-{[(2,6-Dichlorophenoxy)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; 3kdc; BDBM50273738; JZP

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): 1

Molecular Weight (mw)

672.6

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C33H35Cl2N3O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)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([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=C(C=CC=C3Cl)Cl)O)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)C
InChI: InChI=1S/C33H35Cl2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1
InChIKey: XMAMZSZKRBFNLW-UPZHSWQNSA-N

Cross-matching ID

PubChem CID: 44588310
ChEBI ID: CHEMBL510300
TTD ID: D04RUS

Drug-Molecule Activity Atlas (DMA)^NEW

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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)

MIA Detail

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References

1	Antimalarial activity enhancement in hydroxymethylcarbonyl (HMC) isostere-based dipeptidomimetics targeting malarial aspartic protease plasmepsin. Bioorg Med Chem. 2008 Dec 1;16(23):10049-60.