General Information of the Compound
Compound ID
CP0387085
Compound Name
(5S,7R)-N-(1-adamantyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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Structure
Formula
C22H25F3N4O2
Molecular Weight
434.462
Canonical SMILES
FC(F)(F)[C@H]1C[C@H](Nc2c(cnn12)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccco1
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InChI
InChI=1S/C22H25F3N4O2/c23-22(24,25)18-7-16(17-2-1-3-31-17)27-19-15(11-26-29(18)19)20(30)28-21-8-12-4-13(9-21)6-14(5-12)10-21/h1-3,11-14,16,18,27H,4-10H2,(H,28,30)/t12?,13?,14?,16-,18+,21?/m0/s1
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InChIKey
IOKIAXQCMSCAQK-CUVMEAOPSA-N
Physicochemical Property
logP
4.835
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
72.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 136199397
ChEMBL ID
CHEMBL1289892
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: PT01916, Extracellular calcium-sensing receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 400 nM
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