Details of the Drug

General Information of Drug (ID: DMECH9W)

Drug Name
(1-Phenyl-ethyl)-(2-phenyl-quinazolin-4-yl)-amine
Synonyms CHEMBL72703; AC1LTN5B; (1-Phenyl-ethyl)-(2-phenyl-quinazolin-4-yl)-amine; cid_5051334; ZINC1773076; BDBM50116318; 2-phenyl-N-[(1S)-1-phenylethyl]quinazolin-4-amine
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): 1 Molecular Weight (mw) 325.4
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H19N3
IUPAC Name
2-phenyl-N-[(1R)-1-phenylethyl]quinazolin-4-amine
Canonical SMILES
C[C@H](C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3/c1-16(17-10-4-2-5-11-17)23-22-19-14-8-9-15-20(19)24-21(25-22)18-12-6-3-7-13-18/h2-16H,1H3,(H,23,24,25)/t16-/m1/s1
InChIKey
AEXWSMVZORVWML-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
1564646
TTD ID
D0G8ZD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of a novel partial inhibitor of dopamine transporter among 4-substituted 2-phenylquinazolines. Bioorg Med Chem Lett. 2002 Aug 19;12(16):2225-8.