SCS-C002223

cyclo-(Trp-Ala)

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids | Small peptides

Chemical Structure

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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

256.3 Da

Threshold ≤ 500

ALogP

1.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16N2O2

Molecular Weight:

256.3050 Da

SMILES:

CC1CC(=O)C(Cc2c[nH]c3ccccc23)NC1=O

InChIKey:

                        QORVUVDYHXXKGU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H16N2O2/c1-9-6-14(18)13(17-15(9)19)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,16H,6-7H2,1H3,(H,17,19)

Calculated Properties

ALogP:

1.804 lipophilicity

TPSA:

61.96 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002223

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids 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
Antitumor	—	—	antitumor; antibacterial	—
Antibacterial	—	—	antitumor; antibacterial	—

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