DOPAMINE
EOS102253
General
Name
DOPAMINE
EOS
EOS102253
CAS
51-61-6
50444-17-2
62-31-7
Synonyms
DOPAMINE
Formula
C8H11NO2
Molecular weight
153.18099975585938
Compound library
Bioactive Compound Library
ECBL Pilot Compounds
Tags
approved drug
Lipinski's RO5
MW
153.18
HBD
4
HBA
3
RB
2
cLogP
0.6
Structure formats
SMILES
NCCc1ccc(O)c(O)c1
InChI
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKey
VYFYYTLLBUKUHU-UHFFFAOYSA-N
MolBlock
EOS102253 SciTegic04282016392D 11 11 0 0 0 0 999 V2000 2.0734 0.5210 0.0000 C 0 0 1.6608 -0.1954 0.0000 C 0 0 2.8876 0.5210 0.0000 C 0 0 2.0734 -0.9010 0.0000 C 0 0 3.2892 -0.1737 0.0000 C 0 0 1.6608 1.2376 0.0000 O 0 0 2.8984 -0.9010 0.0000 C 0 0 0.8468 -0.1954 0.0000 O 0 0 5.3301 -0.8685 0.0000 N 0 0 4.5051 -0.8685 0.0000 C 0 0 4.1143 -0.1737 0.0000 C 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 1 1 0 7 5 1 0 8 2 1 0 9 10 1 0 10 11 1 0 11 5 1 0 4 7 2 0 M END > <Library> Bioactives > <Batch> 2001 > <PLATE> B1007L2001M02 > <WELL> I14 > <EOS> EOS102253 > <CCMF_source_vial_barcode> LV2001693627 > <concentration_mM> 10 > <volume_ul> 30 > <molportid> MolPort-001-641-000 $$$$
Quality control data
Measured
June 21, 2021
Plate
B1007
Identified
Yes
Purity
94.09%
Retention time
0.53 min
Expected mass
153.0789786
Found mass
153.0
NMR
QC Report
Note
NMR certificate
Physico-chemical properties
Formula
C8H11NO2
Molecular weight
153.18
Hydrogen bond acceptors
3.00
Hydrogen bond donors
4.00
Topological surface area
66.48
Rotatable bonds
2.00
Fraction of CSP3
0.25
cLogP
0.60
Structural alerts
0
No structural alerts
Assays
31
EOS ID
Name
Target
Endpoint
Conc / Value
Result
C. auris DSM21092 Anti-Fungal Assay
primary assay
Organism [Candida] auris
percent inhibition
0.05 milimolar
50.67 %
inconclusive
Single dose inhibition of SARS-CoV-2 cytopathic effect in VeroE6
primary assay
Organism Severe acute respiratory syndrome-related coronavirus
percent confluence
10.0 μM
-0.21 %
inactive
BRET Assay for Mitochondrial ER Contact sites modulators
primary assay
No target
Z-score
15.0 μM
-0.18
inactive
TR-FRET competition binding assay to identify selective mTORC1 inhibitors
primary assay
mTORC1
TR-FRET ratio Bscore
-4.426
0.51
inactive
Single dose inhibition of SARS-CoV-2 3CL-Pro
primary assay
Replicase polyprotein 1ab
percent inhibition
20.0 μM 15.0 minute
15.14 %
inactive
Cytotoxicty on All Sil and All Sil R cell lines
primary assay
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2
percent cell viability
1000.0 nM
96.93 %
inactive
A. fumigatus ATCC 46645 Anti-Fungal Assay
primary assay
Organism Aspergillus fumigatus
percent inhibition
0.05 milimolar
3.73 %
inactive
C. albicans ATCC 64124 Anti-Fungal Assay
primary assay
Organism Candida albicans
percent inhibition
0.05 milimolar
-25.65 %
inactive
E. faecalis ATCC 29212 Anti-Bacterial Assay
primary assay
Organism Enterococcus faecalis ATCC 29212
percent inhibition
50.0 μM
-8.65 %
inactive
Identification of specific binders of calcineurin B homologous proteins (CHPs)
primary assay
Calcineurin B homologous protein 1
percent activity
10.0 μM
102.21 %
inactive
Inhibition of MeCP2/TBL1 binding
primary assay
Protein complex (P51608, O60907, Q9BZK7)
percent control
20.0 μM
103.21 %
inactive
Discovery of small-molecule ligands targeting SARS-CoV-2 RNA
primary assay
Nucleic acid Severe acute respiratory syndrome coronavirus 2 mRNA
efficacy
100.0 μM
100.85 %
inactive
Discovery of small-molecule ligands targeting SARS-CoV-2 RNA
primary assay
Nucleic acid Severe acute respiratory syndrome coronavirus 2 mRNA
efficacy
100.0 μM
96.85 %
inactive
cell viability ATP quantification assay with HepG2 cells
primary assay
Cell line permanent Hep-G2
percent inhibition
10000.0 nM 48.0 hour
14.86 %
10000.0 nM 48.0 hour
4.46 %
inactive
KCNQ3 FluxOR(TM) Potassium Ion Channel Assay - Primary Screen
primary assay
Potassium voltage-gated channel subfamily KQT member 3
percent activity
10.0 μM
-5.87 %
inactive
Growth inhibition of Pseudomonas aeruginosa
primary assay
Organism Pseudomonas aeruginosa
percent growth inhibition
-3.88 %
inactive
Inhibition of Escherichia coli
primary assay
Organism Escherichia coli ATCC 25922
percent inhibition
-8.68 %
inactive
Growth inhibition of Klebsiella pneumonia
primary assay
Organism Klebsiella pneumoniae
percent inhibition
-2.50 %
inactive
Growth inhibition of Acinetobacter baumanii
primary assay
Organism Acinetobacter baumannii
percent inhibition
-0.33 %
inactive
MSSA ATCC 29213 Anti-Bacterial Assay
primary assay
Organism Staphylococcus aureus
percent inhibition
0.05 milimolar
7.35 %
inactive
Antimalarial screen - pilot library - replicate 1
primary assay
Organism Plasmodium falciparum 3D7
inactive
Antimalarial screen - pilot library - replicate 2
primary assay
Organism Plasmodium falciparum 3D7
inactive
Inhibition of ARC4/tankyrase binding motif interaction
primary assay
Protein complex (Q9H2K2, O15169)
percent control
10.0 μM
-3.74 %
inactive
Inhibition of Renilla Luciferase activity
primary assay
Coelenterazine h 2-monooxygenase
percent inhibition
10.0 μM
-6.39
inactive
Inhibition of Firefly Luciferase activity
primary assay
Luciferase
percent inhibition
10.0 μM
2.69
inactive
Inhibition of NanoLuc Luciferase activity
primary assay
NanoLuc
percent inhibition
10.0 μM
2.17
inactive
Determination of compound Redox activity using Phenol Red Oxidation
primary assay
No target
percent activity
10.0 μM
-0.59 %
10.0 μM
-0.73 %
inactive
Determination of compound Redox activity using conversion of resazurin to resorufin with TCEP
primary assay
No target
percent activity
10.0 μM
0.95 %
10.0 μM
0.32 %
inactive
Determination of compound Redox activity using conversion of resazurin to resorufin with DTT
primary assay
No target
percent activity
10.0 μM
2.92 %
10.0 μM
0.84 %
inactive
GPR35 antagonism
primary assay
G-protein coupled receptor 35
percent inhibition
-5.0
-2.63 %
inactive
Solubility
primary assay
No target
aqueous solubility
10.0 μM 2.0 hour
-791.20 Nephelometry unit
10.0 μM 2.0 hour
-833.80 Nephelometry unit
HIGH