SCS-C006015
cyclo(D-Pro-L-Phe)
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
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
Janibacter sp.
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micrococcales
Family
Intrasporangiaceae
Genus
Janibacter
Species
Janibacter sp.
Zhongsha Islands
· 3448 m
· 13°08′40″ N, 114°38′21″ E
DOI:
10.3390/molecules28052133
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
0.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H16N2O2
Molecular Weight:
244.2940 Da
SMILES:
O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12
InChIKey:
QZBUWPVZSXDWSB-NWDGAFQWSA-N
InChI:
InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m0/s1
Calculated Properties
ALogP:
0.719 lipophilicity
TPSA:
49.41 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006015
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
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 | inhibition | Staphylococcus aureus | All isolated compounds were tested for antibacterial activity against three Gram-positive and one Gram-negative bacteria ... resulting in that none of which exhibited obvious antibacterial activity. | 10.3390/molecules28052133 Molecules |
| Enzyme inhibition | inhibition | α-glucosidase | all compounds were evaluated for α-glucosidase inhibitory activity, and all of which did not show inhibitory effects at the concentration of 166.7 μg/mL | 10.3390/molecules28052133 Molecules |