SCS-C005902

cyclo-(S-Pro-R-Ala)

Pathway: Amino acids and Peptides

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

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

South China Sea

DOI: 10.3390/molecules15020871 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

168.2 Da

Threshold ≤ 500

ALogP

-0.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H12N2O2

Molecular Weight:

168.1960 Da

SMILES:

C[C@H]1NC(=O)[C@@H]2CCCN2C1=O

InChIKey:

                        WSLYCILIEOFQPK-RITPCOANSA-N
                        
                    

InChI:

InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1

Calculated Properties

ALogP:

-0.504 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005902

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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