SCS-C002232

cyclo-(Ile-Gly)

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

170.0 Da

Threshold ≤ 500

ALogP

-0.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H14N2O2

Molecular Weight:

170.0000 Da

SMILES:

CCC(C)C1NC(=O)CNC1=O

InChIKey:

                        RGYQFKJCIVSAKS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H14N2O2/c1-3-5(2)7-8(12)9-4-6(11)10-7/h5,7H,3-4H2,1-2H3,(H,9,12)(H,10,11)

Calculated Properties

ALogP:

-0.353 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002232

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

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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