SCS-C006013
janibatide A
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
302.3 Da
Threshold ≤ 500
ALogP
0.26
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18N2O4
Molecular Weight:
302.3300 Da
SMILES:
CC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey:
YQSHNGZVOGQALW-RDBSUJKOSA-N
InChI:
InChI=1S/C16H18N2O4/c1-10(19)22-12-8-14-15(20)17-13(16(21)18(14)9-12)7-11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3,(H,17,20)/t12-,13+,14+/m1/s1
Calculated Properties
ALogP:
0.260 lipophilicity
TPSA:
75.71 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006013
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 |
| Antitumor | inhibition | HL-60 human tumor cell line | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules28052133 Molecules |
| Enzyme inhibition | inhibition | α-glucosidase | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/molecules28052133 Molecules |