SCS-C002221
3H-Imidazole-4-carboxylic acid
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole 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
Bacterium L-4
(coral-derived bacterium L-4)
Kingdom
NA
Phylum
NA
Class
NA
Order
NA
Family
NA
Genus
NA
Species
NA
Xisha Islands
L-4., 2013.
Pelomonas puraquae
(B-2)
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Betaproteobacteria
Order
Burkholderiales
Family
Sphaerotilaceae
Genus
Pelomonas
Species
Pelomonas puraquae
South China Sea
DOI:
10.1080/14786419.2014.891591
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
112.1 Da
Threshold ≤ 500
ALogP
0.11
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C4H4N2O2
Molecular Weight:
112.0900 Da
SMILES:
O=C(O)c1cnc[nH]1
InChIKey:
NKWCGTOZTHZDHB-UHFFFAOYSA-N
InChI:
InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
Calculated Properties
ALogP:
0.108 lipophilicity
TPSA:
65.98 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002221
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole 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 |
|---|---|---|---|---|
| Antitumor | — | — | antitumor; antibacterial | — |
| Antibacterial | — | — | antitumor; antibacterial | — |