General Information of the Compound
Compound ID
CP0450687
Compound Name
N-[[(2S,4R)-4-hydroxy-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
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Structure
Formula
C29H27N3O3
Molecular Weight
465.553
Canonical SMILES
O[C@@H]1CCN([C@H](CNC(=O)c2cccc3cccnc23)C1)C(=O)c1ccccc1-c1ccccc1
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InChI
InChI=1S/C29H27N3O3/c33-23-15-17-32(29(35)25-13-5-4-12-24(25)20-8-2-1-3-9-20)22(18-23)19-31-28(34)26-14-6-10-21-11-7-16-30-27(21)26/h1-14,16,22-23,33H,15,17-19H2,(H,31,34)/t22-,23+/m0/s1
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InChIKey
AJFSMUYBHCAWKT-XZOQPEGZSA-N
Physicochemical Property
logP
4.2973
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 70685889
ChEMBL ID
CHEMBL2031494
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: PT01132, Orexin receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 62 nM
   TI
   LI
   LO
   TS
Protein ID: PT02001, Orexin/Hypocretin receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 40 nM
   TI
   LI
   LO
   TS