SCS-C002327

cyclic dipeptide I

Pathway: Alkaloids Superclass: Lysine alkaloids

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

Fusarium sp. (marine fungus #2489)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species NA

South China Sea

Marine Sciences,2002,26(3),57-59.

Drug-likeness (Lipinski Ro5)

Molecular Weight

114.1 Da

Threshold ≤ 500

ALogP

-0.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C4H6N2O2

Molecular Weight:

114.1040 Da

SMILES:

O=C1CCNC(=O)N1

InChIKey:

                        OIVLITBTBDPEFK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

Calculated Properties

ALogP:

-0.784 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002327

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

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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