SCS-C007353

Gallaecimonamide A

Pathway: Amino acids and Peptides Superclass: Small peptides

Chemical Structure

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Source Information

Gallaecimonas mangrovi (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Gammaproteobacteria Order Enterobacterales Family Gallaecimonadaceae Genus Gallaecimonas Species Gallaecimonas mangrovi

Offshore Hainan Island · 110°34′E, 19°58′N

DOI: 10.1002/cbdv.202000221 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

287.3 Da

Threshold ≤ 500

ALogP

0.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H17N3O3

Molecular Weight:

287.3190 Da

SMILES:

Nc1ccccc1C(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O

InChIKey:

                        IQOPRUCOHJTTSK-RYUDHWBXSA-N
                        
                    

InChI:

InChI=1S/C15H17N3O3/c16-10-5-2-1-4-9(10)13(19)8-11-15(21)18-7-3-6-12(18)14(20)17-11/h1-2,4-5,11-12H,3,6-8,16H2,(H,17,20)/t11-,12-/m0/s1

Calculated Properties

ALogP:

0.331 lipophilicity

TPSA:

92.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007353

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

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
Antibacterial	MIC	Vibrio harveyi	50.0 μM	10.1002/cbdv.202000221 Chemistry & Biodiversity
Antibacterial	MIC	Vibrio parahaemolyticus	> 300.0 μM	10.1002/cbdv.202000221 Chemistry & Biodiversity
Antiparasitic	EC50	Plasmodium falciparum W2	> 100.0 μg/mL	10.1002/cbdv.202000221 Chemistry & Biodiversity

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