Details of the Drug

General Information of Drug (ID: DM4NGUL)

Drug Name
1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine
Synonyms
1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine; CHEMBL496013; 1-benzyl-4-(4-phenylpiperazino)phthalazine; 320418-04-0; AC1O4EAW; Oprea1_653246; SCHEMBL13444952; KS-000031YH; ZINC1393434; BDBM50269040; AKOS005082019
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) 380.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H24N4
IUPAC Name
1-benzyl-4-(4-phenylpiperazin-1-yl)phthalazine
Canonical SMILES
C1CN(CCN1C2=CC=CC=C2)C3=NN=C(C4=CC=CC=C43)CC5=CC=CC=C5
InChI
InChI=1S/C25H24N4/c1-3-9-20(10-4-1)19-24-22-13-7-8-14-23(22)25(27-26-24)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2
InChIKey
PMNLMFUHSIYHHB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6404568
CAS Number
320418-04-0
TTD ID
D0R8DO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Smoothened homolog (SMO) TT8J1S3 SMO_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
Smoothened homolog (SMO) DTT SMO 4.01E-06 -0.18 -0.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-amino-4-benzylphthalazines as orally bioavailable smoothened antagonists with antitumor activity. J Med Chem. 2009 Jul 9;52(13):3954-68.