SCS-C001902

9-deazaderivative

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Purine alkaloids

Chemical Structure

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Source Information

Verrucella umbraculum (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Verrucella Species Verrucella umbraculum

Hainan Island

DOI: 10.3390/md16010006 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

235.2 Da

Threshold ≤ 500

ALogP

-0.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H13N3O3

Molecular Weight:

235.2430 Da

SMILES:

CC(=O)c1cn(C)c2c(=O)n(C)c(=O)n(C)c12

InChIKey:

                        SJHNZNUYWINQQM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H13N3O3/c1-6(15)7-5-12(2)9-8(7)13(3)11(17)14(4)10(9)16/h5H,1-4H3

Calculated Properties

ALogP:

-0.222 lipophilicity

TPSA:

66.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001902

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Purine alkaloids

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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