SCS-C002229
cyclo-(Ala-Tyr)
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids | Small peptides
Class: Dipeptides | Simple diketopiperazine 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.
Source Information
Bacterium L-4
(coral-derived bacterium L-4)
Kingdom
NA
Phylum
NA
Class
NA
Order
NA
Family
NA
Genus
NA
Species
NA
Xisha Islands
L-4., 2013.
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.0 Da
Threshold ≤ 500
ALogP
-0.06
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:
C12H14N2O3
Molecular Weight:
234.0000 Da
SMILES:
CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O
InChIKey:
MFUNIDMQFPXVGU-UHFFFAOYSA-N
InChI:
InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)
Calculated Properties
ALogP:
-0.062 lipophilicity
TPSA:
78.43 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002229
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
Small peptides
NPClassifier Class:
Dipeptides
Simple diketopiperazine alkaloids
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 |
|---|---|---|---|---|
| Antitumor | — | — | antitumor; antibacterial | — |
| Antibacterial | — | — | antitumor; antibacterial | — |