SCS-C002234

cyclo-(Ile-Pro)

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

Chemical Structure

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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.

Streptomyces sp. Y009 (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea · 0–10 cm (surface sediment)

DOI: 10.3390/microorganisms12112300 · Microorganisms

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.0 Da

Threshold ≤ 500

ALogP

0.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18N2O2

Molecular Weight:

210.0000 Da

SMILES:

CC(C)CC1NC(=O)C2CCCN2C1=O

InChIKey:

                        SZJNCZMRZAUNQT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)

Calculated Properties

ALogP:

0.522 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8182 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002234

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	—
Other specified activity	binding energy	cyclin-dependent protein kinase 2 (CDK2)	-7.2 kcal/mol	10.3390/microorganisms12112300 Microorganisms
Antitumor	cell viability	HCT-116 colon cancer cells	54.0 %	10.3390/microorganisms12112300 Microorganisms
Antibacterial	—	—	antitumor; antibacterial	—

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