General Information of the Compound
Compound ID
CP0539074
Compound Name
N-[2-[2-[2-[2-[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanamide
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Structure
Formula
C48H57BF2N8O7S
Molecular Weight
938.908
Canonical SMILES
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCCOCCOCCOCCNC(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
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InChI
InChI=1S/C48H57BF2N8O7S/c1-32-25-33(2)58-43(32)27-40-11-10-39(59(40)49(58,50)51)12-14-46(61)52-15-18-63-19-20-64-21-22-65-23-24-66-41-8-6-7-37(26-41)31-57-48-42(35(4)54-57)28-44(67-48)47(62)55-16-17-56(34(3)30-55)45-13-9-38(29-53-45)36(5)60/h6-11,13,25-29,34H,12,14-24,30-31H2,1-5H3,(H,52,61)/t34-/m1/s1
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InChIKey
PFGSPTPYWJRHDS-UUWRZZSWSA-N
Physicochemical Property
logP
6.44706
Rotatable Bonds
21
Heavy Atom Count
67
Polar Areas
145.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
13
Complexity
67

"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: 137650814
ChEMBL ID
CHEMBL4079654
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: PT02513, Steroid hormone receptor ERR1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 570 nM
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