Details of the Drug

General Information of Drug (ID: DM1C90Y)

Drug Name

(3-Phenyl-propyl)-quinazolin-4-yl-amine

Synonyms

CHEMBL42565; N-(3-phenylpropyl)quinazolin-4-amine; (3-Phenyl-propyl)-quinazolin-4-yl-amine; MolPort-011-928-362; BDBM50282106; ZINC13476428; AKOS009045718; MCULE-1024483265; Z127145812

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

263.34

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H17N3
IUPAC Name: N-(3-phenylpropyl)quinazolin-4-amine
Canonical SMILES: C1=CC=C(C=C1)CCCNC2=NC=NC3=CC=CC=C32
InChI: InChI=1S/C17H17N3/c1-2-7-14(8-3-1)9-6-12-18-17-15-10-4-5-11-16(15)19-13-20-17/h1-5,7-8,10-11,13H,6,9,12H2,(H,18,19,20)
InChIKey: OAPMCZLOWYUSSD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44288306
TTD ID: D05OPY

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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).