General Information of the Compound
Compound ID
CP0440342
Compound Name
N'-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]butanediamide
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Structure
Formula
C23H19N5O2
Molecular Weight
397.438
Canonical SMILES
NC(=O)CCC(=O)NC1c2ccccc2-c2c1cccc2-c1nc2ccncc2[nH]1
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InChI
InChI=1S/C23H19N5O2/c24-19(29)8-9-20(30)28-22-14-5-2-1-4-13(14)21-15(22)6-3-7-16(21)23-26-17-10-11-25-12-18(17)27-23/h1-7,10-12,22H,8-9H2,(H2,24,29)(H,26,27)(H,28,30)
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InChIKey
ROTVJYWUPWSGIX-UHFFFAOYSA-N
Physicochemical Property
logP
3.0764
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
113.76
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 56593967
SID: 134225739
ChEMBL ID
CHEMBL1917726
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: PT01478, Heat shock protein HSP 90-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000261 SK-BR-3 Homo sapiens (Human)  1
1
IC50 = 50000 nM
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