SCS-C007582

2-bromoaldisine

Pathway: Alkaloids

Chemical Structure

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Source Information

Axinella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Axinella Species NA

South China Sea · 16 m · E108.9937, N18.3240

DOI: 10.1002/cbdv.202200311 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

243.1 Da

Threshold ≤ 500

ALogP

1.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H7BrN2O2

Molecular Weight:

243.0600 Da

SMILES:

O=C1CCNC(=O)c2[nH]c(Br)cc21

InChIKey:

                        INYSELGLAAADNH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13)

Calculated Properties

ALogP:

1.093 lipophilicity

TPSA:

61.96 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007582

NPClassifier Pathway:

Alkaloids

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

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	IC50	cell proliferation	> 100.0 μM	10.1002/cbdv.202200311 Chemistry & Biodiversity

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