LP533401   Click here for help

GtoPdb Ligand ID: 11405

Synonyms: LP-533401
Compound class: Synthetic organic
Comment: LP533401 is a peripherally active inhibitor of L-Trytophan hydroxylase 1 (TPH1) that was designed by Lexicon Pharmaceuticals [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 124.35
Molecular weight 526.16
XLogP 4.25
No. Lipinski's rules broken 0
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Canonical SMILES Nc1nc(cc(n1)c1ccc(cc1)C[C@@H](C(=O)O)N)OC(C(F)(F)F)c1ccc(cc1)c1cccc(c1)F
Isomeric SMILES Nc1nc(cc(n1)c1ccc(cc1)C[C@@H](C(=O)O)N)OC(C(F)(F)F)c1ccc(cc1)c1cccc(c1)F
InChI InChI=1S/C27H22F4N4O3/c28-20-3-1-2-19(13-20)16-8-10-18(11-9-16)24(27(29,30)31)38-23-14-22(34-26(33)35-23)17-6-4-15(5-7-17)12-21(32)25(36)37/h1-11,13-14,21,24H,12,32H2,(H,36,37)(H2,33,34,35)/t21-,24?/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
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BindingDB Ligand 50019143
CAS Registry No. 945976-43-2 (source: PubChem)
ChEMBL Ligand CHEMBL511275
GtoPdb PubChem SID 440816774
PubChem CID 44560455
Search Google for chemical match using the InChIKey JZWUKILTKYJLCN-XEGCMXMBSA-N
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UniChem Compound Search for chemical match using the InChIKey JZWUKILTKYJLCN-XEGCMXMBSA-N
UniChem Connectivity Search for chemical match using the InChIKey JZWUKILTKYJLCN-XEGCMXMBSA-N