SCS-C003166

N,3,7,8-tetrabromo-6-(bromomethyl)naphthalen-2-amine

Chemical Structure

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Download: SDF SMILES

Source Information

Laurencia similis (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia similis

Hainan Island

DOI: 10.1016/j.bmcl.2010.08.144 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

551.7 Da

Threshold ≤ 500

ALogP

6.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C11H6Br5N

Molecular Weight:

551.6960 Da

SMILES:

BrCc1cc2cc(Br)c(NBr)cc2c(Br)c1Br

InChIKey:

                        ZFTAFQGJWJQZSZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H6Br5N/c12-4-6-1-5-2-8(13)9(17-16)3-7(5)11(15)10(6)14/h1-3,17H,4H2

Calculated Properties

ALogP:

6.744 lipophilicity

TPSA:

12.03 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003166

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20031

Biological Activity Data

No bioactivity data available for this compound.

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