Details of the Drug

General Information of Drug (ID: DMMISH6)

Drug Name

KNI-10006

Synonyms

KNI-10006; CHEMBL231522; (4r)-3-[(2s,3s)-3-{[(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; 3kdb; 3fnu; 3qs1; SCHEMBL13788265; BDBM50209559; 461444-55-3

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): 1

Molecular Weight (mw)

631.8

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C35H41N3O6S
IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(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=C(C(=CC=C1)C)OCC(=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/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
InChIKey: KKTYZYHUPKXLPL-RIQJEONASA-N

Cross-matching ID

PubChem CID: 9895503
TTD ID: D0S3BO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin D (CTSD)	TTPT2QI	CATD_HUMAN	Inhibitor	[1]
Plasmodium Plasmepsin 1 (Malaria PLA1)	TTH9VL3	PLM1_PLAFA	Inhibitor	[1]
Plasmodium Plasmepsin 2 (Malaria PLA2)	TTXMNHO	PLM2_PLAFA	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	alpha-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases. Bioorg Med Chem. 2009 Aug 15;17(16):5933-49.
2	Improvement of both plasmepsin inhibitory activity and antimalarial activity by 2-aminoethylamino substitution. Bioorg Med Chem Lett. 2010 Aug 15;20(16):4836-9.