Details of the Drug

General Information of Drug (ID: DMGUABP)

Drug Name

KNI-10737

Synonyms

KNI-10737; CHEMBL1209492; BDBM50323464

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): 3

Molecular Weight (mw)

689.9

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C37H47N5O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-[4-(2-aminoethylamino)-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)NCCN
InChI: InChI=1S/C37H47N5O6S/c1-22-16-26(39-15-14-38)17-23(2)33(22)48-20-30(44)40-28(18-24-10-6-5-7-11-24)32(45)36(47)42-21-49-37(3,4)34(42)35(46)41-31-27-13-9-8-12-25(27)19-29(31)43/h5-13,16-17,28-29,31-32,34,39,43,45H,14-15,18-21,38H2,1-4H3,(H,40,44)(H,41,46)/t28-,29+,31-,32-,34+/m0/s1
InChIKey: KGNXIOMLRKTRJD-ZYOXRPPDSA-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.