General Information of the Compound
Compound ID
CP0169413
Compound Name
3-amino-6-[3-(dimethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
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Structure
Formula
C21H21N3O2
Molecular Weight
347.418
Canonical SMILES
CN(C)CCCn1c2-c3ccccc3C(=O)c2c2ccc(N)cc2c1=O
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InChI
InChI=1S/C21H21N3O2/c1-23(2)10-5-11-24-19-15-6-3-4-7-16(15)20(25)18(19)14-9-8-13(22)12-17(14)21(24)26/h3-4,6-9,12H,5,10-11,22H2,1-2H3
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InChIKey
NABOZFKQMMKPEB-UHFFFAOYSA-N
Physicochemical Property
logP
2.7468
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
68.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 71601660
SID: 163682685
ChEMBL ID
CHEMBL2326683
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: PT01930, Retinoic acid receptor RXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 7000 nM
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