SCS-C001635
indole
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Vibrio neocaledonicus
(NA)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Gammaproteobacteria
Order
Vibrionales
Family
Vibrionaceae
Genus
Vibrio
Species
Vibrio neocaledonicus
South China Sea
DOI:
10.3390/md17070401
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
117.2 Da
Threshold ≤ 500
ALogP
2.17
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H7N
Molecular Weight:
117.1500 Da
SMILES:
c1ccc2[nH]ccc2c1
InChIKey:
SIKJAQJRHWYJAI-UHFFFAOYSA-N
InChI:
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Calculated Properties
ALogP:
2.168 lipophilicity
TPSA:
15.79 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
0
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001635
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | AG | 18.65 ± 1.1 μM | 10.3390/md17070401 Marine Drugs |
| Enzyme inhibition | IC50 | AChE | 334.81 ± 13.12 μM | 10.3390/md17070401 Marine Drugs |
| Enzyme inhibition | IC50 | XO | 842.58 ± 16.73 μM | 10.3390/md17070401 Marine Drugs |