General Information of the Compound
Compound ID
CP0399394
Compound Name
(S)-N-(5-(3-(bis(4-(difluoromethoxy)phenyl)methylamino)-2-hydroxypropyl)-2-hydroxyphenyl)methanesulfonamide
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Structure
Formula
C25H26F4N2O6S
Molecular Weight
558.55
Canonical SMILES
CS(=O)(=O)Nc1cc(C[C@H](O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)ccc1O
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InChI
InChI=1S/C25H26F4N2O6S/c1-38(34,35)31-21-13-15(2-11-22(21)33)12-18(32)14-30-23(16-3-7-19(8-4-16)36-24(26)27)17-5-9-20(10-6-17)37-25(28)29/h2-11,13,18,23-25,30-33H,12,14H2,1H3/t18-/m0/s1
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InChIKey
WNASSUBAOGLYFA-SFHVURJKSA-N
Physicochemical Property
logP
4.2491
Rotatable Bonds
13
Heavy Atom Count
38
Polar Areas
117.12
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 44444181
ChEMBL ID
CHEMBL399867
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: PT01493, Beta-3 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 340 nM
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