SCS-C002242

cyclo-(Ile-Ile)

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids Class: Simple diketopiperazine alkaloids

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

226.0 Da

Threshold ≤ 500

ALogP

1.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H22N2O2

Molecular Weight:

226.0000 Da

SMILES:

CCC(C)C1NC(=O)C(C(C)CC)NC1=O

InChIKey:

                        ZRLVJNQOEORYIS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)

Calculated Properties

ALogP:

1.062 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002242

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

Simple diketopiperazine alkaloids

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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