General Information of the Compound
Compound ID
CP0832852
Compound Name
6-[Hydrazono-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-naphthalene-2-carboxylic acid
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Structure
Formula
C26H28N2O2
Molecular Weight
400.522
Canonical SMILES
CC1(C)CCC(C)(C)c2cc(/C(=N/N)c3ccc4cc(C(=O)O)ccc4c3)ccc21
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InChI
InChI=1S/C26H28N2O2/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(28-27)18-7-5-17-14-20(24(29)30)8-6-16(17)13-18/h5-10,13-15H,11-12,27H2,1-4H3,(H,29,30)/b28-23+
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InChIKey
BZKPZJRFQBJMJF-WEMUOSSPSA-N
Physicochemical Property
logP
5.5981
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
75.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 10763529
SID: 15801064
ChEMBL ID
CHEMBL82609
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: PT01475, Retinoic acid receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Kd = 2200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01452, Retinoic acid receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Kd = 43 nM
   TI
   LI
   LO
   TS