BF-1   Click here for help

GtoPdb Ligand ID: 8424

Compound class: Synthetic organic
Comment: BF-1 is a selective antagonist of the 5-HT2B receptor, being investigated preclinically as an anti-migraine therapeutic [1]. Because this compound lacks high affinities for other monoamine receptors it should have fewer monoanimergic side effects than reported for previously used and withdrawn 5-HT2B antagonists such as methysergide and pizotifen. BF-1 is the result of structural modification of the chemical scaffold of methixene, a compound with high affinity for 5-HT2A, 2B, 2C, histamine H1, adrenaline α1A and muscarinic M2 receptors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 47
Molecular weight 367.16
XLogP 4.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1ccc2c(c1)Sc1c(C2=C2CCN(CC2)C)c(OC)ccc1
Isomeric SMILES CCOc1ccc2c(c1)Sc1c(C2=C2CCN(CC2)C)c(OC)ccc1
InChI InChI=1S/C22H25NO2S/c1-4-25-16-8-9-17-20(14-16)26-19-7-5-6-18(24-3)22(19)21(17)15-10-12-23(2)13-11-15/h5-9,14H,4,10-13H2,1-3H3
InChI Key ANZVBVKYXOGOQC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(6-ethoxy-1-methoxythioxanthen-9-ylidene)-1-methylpiperidine
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CAS Registry No. 518980-66-0
GtoPdb PubChem SID 252166634
PubChem CID 10287037
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