SCS-C006147

indole-3-carboxamide

Pathway: Alkaloids Superclass: Anthranilic acid 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.

Download: SDF SMILES

Source Information

Aspergillus sp. SYPUF29 (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus sp. SYPUF29

South China Sea

DOI: 10.3390/jof10090636 · Journal of Fungi

Drug-likeness (Lipinski Ro5)

Molecular Weight

160.2 Da

Threshold ≤ 500

ALogP

1.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H8N2O

Molecular Weight:

160.1760 Da

SMILES:

NC(=O)c1c[nH]c2ccccc12

InChIKey:

                        LSGKMZLPZFPAIN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)

Calculated Properties

ALogP:

1.267 lipophilicity

TPSA:

58.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006147

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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
Anti-inflammatory	IC50	NO production	> 40.0 μmol	10.3390/jof10090636 Journal of Fungi

Back to Compounds