General Information of the Compound
Compound ID
CP0438244
Compound Name
1-(biphenyl-2-yl)-3-(1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)nonyl)piperidin-4-yl)urea
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Structure
Formula
C38H49N5O4
Molecular Weight
639.841
Canonical SMILES
OC(CNCCCCCCCCCN1CCC(CC1)NC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
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InChI
InChI=1S/C38H49N5O4/c44-34-19-17-31(32-18-20-36(46)42-37(32)34)35(45)27-39-23-11-4-2-1-3-5-12-24-43-25-21-29(22-26-43)40-38(47)41-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,44-45H,1-5,11-12,21-27H2,(H,42,46)(H2,40,41,47)
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InChIKey
UPYWGAGJXOCCLN-UHFFFAOYSA-N
Physicochemical Property
logP
6.5405
Rotatable Bonds
16
Heavy Atom Count
47
Polar Areas
129.72
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
47

"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: 10484263
SID: 15508168
ChEMBL ID
CHEMBL1683940
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: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 8.4 nM
   TI
   LI
   LO
   TS
2
Ki = 115 nM
   TI
   LI
   LO
   TS