Details of the Drug

General Information of Drug (ID: DM7RPSG)

Drug Name
BF-1
Synonyms BF-1; 518980-66-0; Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl-; SCHEMBL4475418; GTPL8424; CTK1E4820; DTXSID70437783; SB18757; L022232
Indication
Disease Entry ICD 11 Status REF
Cluster headache 8A81.0 Phase 1 [1]
Migraine 8A80 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 367.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H25NO2S
IUPAC Name
4-(6-ethoxy-1-methoxythioxanthen-9-ylidene)-1-methylpiperidine
Canonical SMILES
CCOC1=CC2=C(C=C1)C(=C3CCN(CC3)C)C4=C(C=CC=C4S2)OC
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
InChIKey
ANZVBVKYXOGOQC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10287037
CAS Number
518980-66-0
TTD ID
D00BND
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Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT receptor (5HTR) TT85JO3 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8424).
2 Serotonin (5-HT2B) receptor. SciBX 4(19); doi:10.1038/scibx.2011.534. May 12 2011