General Information of the Compound
Compound ID
CP0321875
Compound Name
US8551978, I-59
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Structure
Formula
C48H50N6O7
Molecular Weight
822.963
Canonical SMILES
CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1cccc(CC(=O)Nc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
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InChI
InChI=1S/C48H50N6O7/c1-53(46(59)24-27-54-25-22-37(23-26-54)61-48(60)51-41-13-6-5-12-38(41)34-9-3-2-4-10-34)36-11-7-8-33(28-36)29-45(58)50-35-16-14-32(15-17-35)30-49-31-43(56)39-18-20-42(55)47-40(39)19-21-44(57)52-47/h2-21,28,37,43,49,55-56H,22-27,29-31H2,1H3,(H,50,58)(H,51,60)(H,52,57)/t43-/m0/s1
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InChIKey
ZLDOAEZARXOVGM-QLKFWGTOSA-N
Physicochemical Property
logP
6.9711
Rotatable Bonds
15
Heavy Atom Count
61
Polar Areas
176.33
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
9
Complexity
61

"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: 59548073
ChEMBL ID
CHEMBL3645324
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3 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 = 0.1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.1 nM