General
Preferred name
vacquinol-1
Synonyms
Vacquinol 1 ()
NSC13316 ()
Vacquinol-1 (dihydrochloride) ()
NSC13316 (dihydrochloride) ()
P&D ID
PD017932
CAS
5428-80-8
2309312-85-2
Tags
available
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION We represent this molecule with no stereochemical assignments to represent the racemic mixture ariisng from the presence of two steroecentres. The compound can exist as RS (PubChem CID 36691047), SR (PubChem CID 36691042), RR (PubChem CID 36691044) or SS (PubChem CID 3246043) enantiomers. The compound is contained in the National Cancer Institute (NCI) Diversity Set II which is a freely accessible compound repository maintained as part of the Developmental Therapeutics Program (DTP). The DTP provides online, open access to screening data and compound structural details for small molecules that may be of use in anti-cancer (and anti-HIV) drug discovery programmes. (GtoPdb)
PRICE 514
DESCRIPTION Vacquinol-1 (NSC13316) dihydrochloride is a MKK4-specific activator that activates MAPK pathways[1]. Vacquinol-1 dihydrochloride specifically induces human glioblastoma cell (GC) death, attenuates tumor progression and prolongs survival in a glioblastoma multiforme (GBM) mouse model[2]. Vacquinol-1 dihydrochloride also induces apoptosis in hepatocellular carcinoma (HCC)cell[3].
DESCRIPTION Vacquinol-1, also known as NSC 13316, is an activator of MKK4-dependent macropinocytotic cell death in glioblastoma cells. In glioblastoma cells, Vacquinol-1 targets macropinocytosis, a cellular process that will not lead to cell death in normal cells. . (BOC Sciences Bioactive Compounds)
DESCRIPTION Vacquinol-1 is an MKK4 activator, which rapidly and selectively induces glioma cell death. (TargetMol Bioactive Compound Library)
Cell lines
1
Organisms
0
Compound Sets
6
AdooQ Bioactive Compound Library
A15883
BOC Sciences Bioactive Compounds
vacquinol-1-cas-5428-80-8-item-470925
Cayman Chemical Bioactives
16321
Guide to Pharmacology
8373
MedChem Express Bioactive Compound Library
HY-19345A
TargetMol Bioactive Compound Library
T7008
External IDs
18
Properties
(calculated by RDKit )
Molecular Weight
352.13
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
2
Rotatable Bonds
3
Ring Count
4
Aromatic Ring Count
3
cLogP
4.73
TPSA
45.15
Fraction CSP3
0.29
Chiral centers
2.0
Largest ring
6.0
QED
0.72
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
MKK4
p38 MAPK
Pathway
MAPK
MAPK/ERK Pathway
Solubility
Soluble in DMSO, not in water
Source data