Details of the Drug

General Information of Drug (ID: DMFSHXW)

Drug Name

example 8 [WO1999033801A1]

Synonyms

example 8 [WO1999033801A1]; GTPL8581

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

347.31

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C15H17F4N3O2
IUPAC Name: (2R)-1-[(2S)-2-aminobutanoyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
Canonical SMILES: CC[C@@H](C(=O)N1[C@H](CC2=C1C=CC=C2F)C(=O)NCC(F)(F)F)N
InChI: InChI=1S/C15H17F4N3O2/c1-2-10(20)14(24)22-11-5-3-4-9(16)8(11)6-12(22)13(23)21-7-15(17,18)19/h3-5,10,12H,2,6-7,20H2,1H3,(H,21,23)/t10-,12+/m0/s1
InChIKey: GNYDXSHWPPTVEX-CMPLNLGQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tripeptidyl-peptidase II (TPP2)	TTQ7R2V	TPP2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure and function of tripeptidyl peptidase II, a giant cytosolic protease. Biochim Biophys Acta. 2012 Jan;1824(1):237-45.
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2423).