TTNPB   Click here for help

GtoPdb Ligand ID: 2646

Synonyms: arotinoid acid
PDB Ligand
Compound class: Synthetic organic
Comment: TTNPB is a retinoic acid analogue. Like retinoic acid it is a selective RAR agonist. Synthetic polyaromatic retinoid compounds like TTNPB are known collectively as arotinoids.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 37.3
Molecular weight 348.21
XLogP 7.96
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=Cc1ccc(cc1)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Isomeric SMILES C/C(=C\c1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C
InChI InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
InChI Key FOIVPCKZDPCJJY-JQIJEIRASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
Synonyms Click here for help
arotinoid acid
Database Links Click here for help
BindingDB Ligand 50032219
CAS Registry No. 71441-28-6 (source: DrugBank)
ChEMBL Ligand CHEMBL275311
DrugBank Ligand DB02877
GtoPdb PubChem SID 135651285
PubChem CID 5289501
RCSB PDB Ligand TTB
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SynPHARM 6285 (in complex with Retinoic acid receptor-β)

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Tocris
TTNPB
Cat. No. 0761