BMY-14802   Click here for help

GtoPdb Ligand ID: 8

Synonyms: BMY 14802 | BMY14802
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 52.49
Molecular weight 348.18
XLogP 2.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)c1ncc(cn1)F)O
Isomeric SMILES Fc1ccc(cc1)C(CCCN1CCN(CC1)c1ncc(cn1)F)O
InChI InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
InChI Key ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
Synonyms Click here for help
BMY 14802 | BMY14802
Database Links Click here for help
BindingDB Ligand 50002238
CAS Registry No. 105565-56-8 (source: Scifinder)
ChEMBL Ligand CHEMBL60859
GtoPdb PubChem SID 135650007
PubChem CID 108046
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Wikipedia BMY-14802