General Information of the Compound
Compound ID
CP0431213
Compound Name
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
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Synonyms
(S)-N-(2-((2-(2-Cyanopyrrolidin-1-yl)-2-oxoethyl)amino)-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
739366-20-2
Anagliptin
Anagliptin (JAN/INN)
Anagliptin [INN]
CHEMBL1929387
CHEMBL1929396
K726J96838
N-[2-({2-[(2s)-2-Cyanopyrrolidin-1-Yl]-2-Oxoethyl}amino)-2-Methylpropyl]-2-Methylpyrazolo[1,5-A]pyrimidine-6-Carboxamide
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SCHEMBL905393
UNII-K726J96838
sk-0403
suiny
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Structure
Formula
C19H25N7O2
Molecular Weight
383.456
Canonical SMILES
Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N
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InChI
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
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InChIKey
LDXYBEHACFJIEL-HNNXBMFYSA-N
CAS
739366-20-2
Physicochemical Property
logP
0.6503
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
115.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 44513473
SID: 85848072
ChEMBL ID
CHEMBL1929396
DrugBank ID
DB12417
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: PT01241, Prolyl endopeptidase FAP
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 72700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Anagliptin )
Drug Name Anagliptin
Company Kowa Research Institute
Indication
Type-2 diabetes
Approved
Target(s)
Dipeptidyl peptidase 4 (DPP-4)
 Target Info 
Modulator