General Information of the Compound
Compound ID
CP0957477
Compound Name
SID131438440
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Structure
Formula
C22H24Cl2FN3O4
Molecular Weight
484.355
Canonical SMILES
O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO
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InChI
InChI=1S/C22H24Cl2FN3O4/c23-14-9-13(10-15(24)11-14)21(30)26-8-7-18-5-6-19(20(12-29)32-18)28-22(31)27-17-3-1-16(25)2-4-17/h1-4,9-11,18-20,29H,5-8,12H2,(H,26,30)(H2,27,28,31)/t18-,19+,20+/m1/s1
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InChIKey
UXPANLXRCNMZBB-AABGKKOBSA-N
Physicochemical Property
logP
3.9826
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
99.69
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 54642111
ChEMBL ID
CHEMBL2359983
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 = 8970 nM
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