General Information of the Compound
Compound ID
CP0402062
Compound Name
(4S)4-({[4-(4-Aminopiperidin-1-yl)6-phenylpyridin-2-yl]carbonyl}amino)5-[4-(ethoxycarbonyl)piperazin-1-yl]-5-oxopentanoic Acid
    Show/Hide
Structure
Formula
C29H38N6O6
Molecular Weight
566.659
Canonical SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(cc(n1)-c1ccccc1)N1CCC(N)CC1
    Show/Hide
InChI
InChI=1S/C29H38N6O6/c1-2-41-29(40)35-16-14-34(15-17-35)28(39)23(8-9-26(36)37)32-27(38)25-19-22(33-12-10-21(30)11-13-33)18-24(31-25)20-6-4-3-5-7-20/h3-7,18-19,21,23H,2,8-17,30H2,1H3,(H,32,38)(H,36,37)/t23-/m0/s1
    Show/Hide
InChIKey
NLOHKOHYPSACEM-QHCPKHFHSA-N
Physicochemical Property
logP
1.94
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
158.4
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
41

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 45270323
ChEMBL ID
CHEMBL551020
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: PT02449, P2Y purinoceptor 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 10 nM
   TI
   LI
   LO
   TS
2
Ki = 27 nM
   TI
   LI
   LO
   TS