Details of the Drug

General Information of Drug (ID: DM1VF6H)

Drug Name

BS 7581

Synonyms

BS 7581; CHEMBL444541; CHEMBL1790046

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)

353.5

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C26H27N
IUPAC Name: N-(1-phenylpropan-2-yl)tetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaen-15-amine
Canonical SMILES: CC(CC1=CC=CC=C1)NC2CC3C4=CC=CC=C4CCC5=C3C2=CC=C5
InChI: InChI=1S/C26H27N/c1-18(16-19-8-3-2-4-9-19)27-25-17-24-22-12-6-5-10-20(22)14-15-21-11-7-13-23(25)26(21)24/h2-13,18,24-25,27H,14-17H2,1H3
InChIKey: DNSDIYWJKBRJKP-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.