Details of the Drug

General Information of Drug (ID: DMYQUIP)

Drug Name
PAC1
Synonyms PAC-1
Indication
Disease Entry ICD 11 Status REF
Anaplastic astrocytoma 2A00.0 Phase 1 [1]
Recurrent glioblastoma 2A00.00 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 392.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H28N4O2
IUPAC Name
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
Canonical SMILES
C=CCC1=C(C(=CC=C1)/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3)O
InChI
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
InChIKey
YQNRVGJCPCNMKT-LFVJCYFKSA-N
Cross-matching ID
PubChem CID
135421197
CAS Number
315183-21-2
TTD ID
D01YIF
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-3 (CASP3) TTPF2QI CASP3_HUMAN Activator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anaplastic astrocytoma
ICD Disease Classification 2A00.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Caspase-3 (CASP3) DTT CASP3 3.36E-01 0.03 0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Small-molecule activation of procaspase-3 to caspase-3 as a personalized anticancer strategy. Nat Chem Biol. 2006 Oct;2(10):543-50.