General Information of the Compound
Compound ID
CP0420691
Compound Name
(R)-1-[4-(2-Amino-acetyl)-piperazin-1-yl]-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-ethanone
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Structure
Formula
C19H25F2N3O3
Molecular Weight
381.423
Canonical SMILES
NCC(=O)N1CCN(CC1)C(=O)[C@@](O)([C@@H]1CCC(F)(F)C1)c1ccccc1
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InChI
InChI=1S/C19H25F2N3O3/c20-18(21)7-6-15(12-18)19(27,14-4-2-1-3-5-14)17(26)24-10-8-23(9-11-24)16(25)13-22/h1-5,15,27H,6-13,22H2/t15-,19+/m1/s1
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InChIKey
UKMOUADRKGHLMZ-BEFAXECRSA-N
Physicochemical Property
logP
0.9391
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
86.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 44308913
ChEMBL ID
CHEMBL69402
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 21 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 300 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 16 nM
   TI
   LI
   LO
   TS