Details of the Drug

General Information of Drug (ID: DMDF26N)

Drug Name

Isoquinolin-1-yl-(3-phenyl-propyl)-amine

Synonyms

CHEMBL289792; Isoquinolin-1-yl-(3-phenyl-propyl)-amine; BDBM50282107

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): 0

Molecular Weight (mw)

262.3

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H18N2
IUPAC Name: N-(3-phenylpropyl)isoquinolin-1-amine
Canonical SMILES: C1=CC=C(C=C1)CCCNC2=NC=CC3=CC=CC=C32
InChI: InChI=1S/C18H18N2/c1-2-7-15(8-3-1)9-6-13-19-18-17-11-5-4-10-16(17)12-14-20-18/h1-5,7-8,10-12,14H,6,9,13H2,(H,19,20)
InChIKey: ZRAIUMVYTFUMKD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fungal Scytalone dehydratase (Fung SDH1)	TT64EPS	SCYD_MAGO7	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A diazine heterocycle replaces a six-membered hydrogen-bonded array in the active site of scytalone dehydratase, Bioorg. Med. Chem. Lett. 3(8):1605-1608 (1993).