(R,S)-PHPNECA

Ligand id: 369

Name: (R,S)-PHPNECA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 168.64
Molecular weight 438.17
XLogP 1.58
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Synonyms
(R,S)-2-phenylhydroxypropynyl-NECA | 2-(3-hydroxy-3-phenyl)propyn-1-yladenosine-5'-N-ethyluronamide
Database Links
BindingDB Ligand 50115630
CAS Registry No. 155036-68-3 (source: Scifinder)
PubChem CID 91827339
Search Google for chemical match using the InChIKey WOAZCBPWCCREDO-CERUIEQFSA-N
Search Google for chemicals with the same backbone WOAZCBPWCCREDO
Search UniChem for chemical match using the InChIKey WOAZCBPWCCREDO-CERUIEQFSA-N
Search UniChem for chemicals with the same backbone WOAZCBPWCCREDO
Comments
The reference for our activity data specifies that this compound is the RS-form, therefore a mixture of the (R) and (S)-isomers [1]. The conformation of these isomers is dependent on the position of the phenyl group in relation to the hydroxy group. We do not specify stereochemistry at this position in our image therefore this ligand entry represents the mixture. Note that the ChEMBL entries CHEMBL258534 and CHEMBL224874 are records of the (R) and (S)- stereoisomers of this compound respectively.