Details of the Drug

General Information of Drug (ID: DMQ2FDA)

Drug Name

BS 9106

Synonyms

BS 9106; CHEMBL206647; CHEMBL1790047

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

345.5

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H23NS
IUPAC Name: N-(2-phenylethyl)-2-(9H-thioxanthen-9-yl)ethanamine
Canonical SMILES: C1=CC=C(C=C1)CCNCCC2C3=CC=CC=C3SC4=CC=CC=C24
InChI: InChI=1S/C23H23NS/c1-2-8-18(9-3-1)14-16-24-17-15-19-20-10-4-6-12-22(20)25-23-13-7-5-11-21(19)23/h1-13,19,24H,14-17H2
InChIKey: BTFWDABQNDILAN-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J Med Chem. 2006 Apr 20;49(8):2417-30.