General Information of the Compound
Compound ID
CP0884748
Compound Name
SID131412105
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Structure
Formula
C36H45F3N4O7S
Molecular Weight
734.838
Canonical SMILES
C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
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InChI
InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-51(47,48)30-11-6-5-7-12-30)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)35(46)40-28-15-13-27(14-16-28)36(37,38)39/h5-7,11-18,20,24-26,33,41,44H,8-10,19,21-23H2,1-4H3,(H,40,46)/t24-,25-,26+,33+/m0/s1
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InChIKey
RIWPGCWMYFCJEG-GMNHBYEWSA-N
Physicochemical Property
logP
6.4656
Rotatable Bonds
8
Heavy Atom Count
51
Polar Areas
137.51
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
51

"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: 54617047
ChEMBL ID
CHEMBL2362274
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: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 3240 nM
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