SCS-C002222
2-Methyl-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.
Drug-likeness (Lipinski Ro5)
Molecular Weight
126.1 Da
Threshold ≤ 500
ALogP
0.42
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:
C5H6N2O2
Molecular Weight:
126.1100 Da
SMILES:
Cc1ncc(C(=O)O)[nH]1
InChIKey:
DTUIYOVMTFYCBZ-UHFFFAOYSA-N
InChI:
InChI=1S/C5H6N2O2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)
Calculated Properties
ALogP:
0.416 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:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002222
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 | — |