General Information of the Compound
Compound ID
CP0090718
Compound Name
US8551978, I-54
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Structure
Formula
C51H56N6O8
Molecular Weight
881.043
Canonical SMILES
COc1ccc(CC(=O)Nc2cccc(c2)N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1CC(C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
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InChI
InChI=1S/C51H56N6O8/c1-33(52-32-45(59)41-17-19-44(58)50-42(41)18-21-47(60)55-50)28-36-29-34(16-20-46(36)64-3)30-48(61)53-37-12-9-13-38(31-37)56(2)49(62)24-27-57-25-22-39(23-26-57)65-51(63)54-43-15-8-7-14-40(43)35-10-5-4-6-11-35/h4-21,29,31,33,39,45,52,58-59H,22-28,30,32H2,1-3H3,(H,53,61)(H,54,63)(H,55,60)/t33?,45-/m0/s1
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InChIKey
FQCGRIQVNBFTRZ-JWERODGISA-N
Physicochemical Property
logP
7.4107
Rotatable Bonds
17
Heavy Atom Count
65
Polar Areas
185.56
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
65

"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: 59548077
ChEMBL ID
CHEMBL3645319
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 = 2 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 = 0.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.2 nM