PF-06649298   Click here for help

GtoPdb Ligand ID: 12849

Synonyms: compound 1a [PMID: 26734723] | PF06649298
PDB Ligand
Compound class: Synthetic organic
Comment: PF-06649298 inhibits extracellular citrate transport into the cytosol via the SLC13A5 transporter [1]. It is a competitive inhibitor and substrate of SLC13A5. It has limited in vivo exposure [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 94.83
Molecular weight 294.34
XLogP 2.23
No. Lipinski's rules broken 0
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Canonical SMILES CC(C)(C)C1=CC=C(C=C1)CC[C@@](CC(=O)O)(C(=O)O)O
Isomeric SMILES CC(C)(C)C1=CC=C(C=C1)CC[C@@](CC(=O)O)(C(=O)O)O
InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
Synonyms Click here for help
compound 1a [PMID: 26734723] | PF06649298
Database Links Click here for help
BindingDB Ligand 50149294
CAS Registry No. 1854061-19-0 (source: PubChem)
ChEMBL Ligand CHEMBL3769578
GtoPdb PubChem SID 483123397
PubChem CID 127029348
Search Google for chemical match using the InChIKey QNFWRHKLBLSSPB-MRXNPFEDSA-N
Search Google for chemicals with the same backbone QNFWRHKLBLSSPB
UniChem Compound Search for chemical match using the InChIKey QNFWRHKLBLSSPB-MRXNPFEDSA-N
UniChem Connectivity Search for chemical match using the InChIKey QNFWRHKLBLSSPB-MRXNPFEDSA-N