General Information of the Compound
Compound ID
CP0963707
Compound Name
(2S,3R)-2-Amino-3-methyl-1-(pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)pentan-1-one 2,2,2-trifluoroacetate
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Structure
Formula
C13H19F3N4O3
Molecular Weight
336.314
Canonical SMILES
CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C11H18N4O.C2HF3O2/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15;3-2(4,5)1(6)7/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,10+;/m1./s1
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InChIKey
JBGKAVICNMPDMD-QJVKKXMWSA-N
Physicochemical Property
logP
1.2586
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
112.31
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 127045827
ChEMBL ID
CHEMBL3800132
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00975, Dipeptidyl peptidase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS