SCS-C002961

dysamine A

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Cyclic peptides

Chemical Structure

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Source Information

Dysidea fragilis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea fragilis

Hainan Island

DOI: 10.1021/np50094a033 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

461.0 Da

Threshold ≤ 500

ALogP

4.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20Cl6N2O2

Molecular Weight:

461.0440 Da

SMILES:

C[C@H](CC1C(=O)N(C)C(C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl

InChIKey:

                        FAXNAEOPEXUENY-BQKDNTBBSA-N
                        
                    

InChI:

InChI=1S/C14H20Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h7-10H,5-6H2,1-4H3/t7-,8+,9?,10?

Calculated Properties

ALogP:

4.447 lipophilicity

TPSA:

40.62 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002961

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD6093

Biological Activity Data

No bioactivity data available for this compound.

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