SCS-C001833
N-aminoanthranilic acid
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Anthranilic acid alkaloids | Small peptides
Class: Aminoacids | Anthranillic acid derivatives
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
Penicillium paneum SD-44
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium paneum
South China Sea
DOI:
10.3390/md20060339
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
152.2 Da
Threshold ≤ 500
ALogP
0.67
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.1530 Da
SMILES:
NNc1ccccc1C(=O)O
InChIKey:
KFGVDCBVGNMCJC-UHFFFAOYSA-N
InChI:
InChI=1S/C7H8N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4,9H,8H2,(H,10,11)
Calculated Properties
ALogP:
0.670 lipophilicity
TPSA:
75.35 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001833
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Anthranilic acid alkaloids
Small peptides
NPClassifier Class:
Aminoacids
Anthranillic acid derivatives
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 |
|---|---|---|---|---|
| Antibacterial | — | SW620,NCIH-460,Candida albicans,Escherichia coli,Staphylococcus aureus,Bacillus subtilis | > 30.0 μM | 10.3390/md20060339 Marine Drugs |