BMS compound 16 [PMID:23368907]   Click here for help

GtoPdb Ligand ID: 5808

Synonyms: BPTU
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 72.48
Molecular weight 445.16
XLogP 6.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cccnc1Oc1ccccc1C(C)(C)C)Nc1ccc(cc1)OC(F)(F)F
Isomeric SMILES O=C(Nc1cccnc1Oc1ccccc1C(C)(C)C)Nc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChI Key AHFLGPTXSIRAQK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
Synonyms Click here for help
BPTU
Database Links Click here for help
ChEMBL Ligand CHEMBL2333770
GtoPdb PubChem SID 178102433
PubChem CID 11510579
RCSB PDB Ligand BUR
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SynPHARM 76926 (in complex with P2Y1 receptor)

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Tocris
BPTU
Cat. No. 6078