General Information of the Compound
Compound ID
CP0435520
Compound Name
(2S)-2-methyl-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-3H-furo[2,3-c]pyridine
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Structure
Formula
C24H28F3N5O3S
Molecular Weight
523.581
Canonical SMILES
C[C@]1(Cc2cc(ncc2O1)C1=CCN(CC1)S(C)(=O)=O)C1CCN(CC1)c1ncc(cn1)C(F)(F)F
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InChI
InChI=1S/C24H28F3N5O3S/c1-23(18-5-7-31(8-6-18)22-29-13-19(14-30-22)24(25,26)27)12-17-11-20(28-15-21(17)35-23)16-3-9-32(10-4-16)36(2,33)34/h3,11,13-15,18H,4-10,12H2,1-2H3/t23-/m0/s1
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InChIKey
ADGJUTULKDDKNB-QHCPKHFHSA-N
Physicochemical Property
logP
3.5493
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
88.52
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 71208866
ChEMBL ID
CHEMBL2204978
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: PT02455, Glucose-dependent insulinotropic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000613 MIN6 Mus musculus (Mouse)  1
1
EC50 = 3 nM
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