PAC-1

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 9LIS8N0B2C

Structure
InChI Key YQNRVGJCPCNMKT-LFVJCYFKSA-N
Smile C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
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+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N4O2
Molecular Weight 392.5
AlogP 2.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 68.17
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CD clan Cysteine protease C14 family
220-4080 350-3200 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 1 D005909 ClinicalTrials
Astrocytoma 1 D001254 ClinicalTrials
Neuroendocrine Tumors 1 D018358 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 315183-21-2
ChEMBL CHEMBL591429
DrugBank DB13048
EPA CompTox DTXSID30897425
FDA SRS 9LIS8N0B2C
PubChem 9675990
SureChEMBL SCHEMBL9104019
ZINC ZINC000022916765
CONTENTS