BAY-73-1449   

GtoPdb Ligand ID: 5851

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 84.34
Molecular weight 425.17
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(Nc1ncnc(c1)c1ccc(cc1)OCc1ccccc1)Cc1ccccc1
Isomeric SMILES OC(=O)[C@@H](Nc1ncnc(c1)c1ccc(cc1)OCc1ccccc1)Cc1ccccc1
InChI InChI=1S/C26H23N3O3/c30-26(31)24(15-19-7-3-1-4-8-19)29-25-16-23(27-18-28-25)21-11-13-22(14-12-21)32-17-20-9-5-2-6-10-20/h1-14,16,18,24H,15,17H2,(H,30,31)(H,27,28,29)/t24-/m0/s1
InChI Key RRYFPNITZGCUPZ-DEOSSOPVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-phenyl-2-[[6-[4-(phenylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
Database Links
GtoPdb PubChem SID 178102475
PubChem CID 11743147
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