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]
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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

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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