SCS-C004956

6,18-dibromo-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carboline alkaloids

Chemical Structure

Structure of 6,18-dibromo-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene

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Source Information

Penares sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Geodiidae Genus Penares Species NA

South China Sea

DOI: 10.1016/j.tetlet.2012.08.148 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

426.1 Da

Threshold ≤ 500

ALogP

6.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C19H10Br2N2

Molecular Weight:

426.1110 Da

SMILES:

Brc1ccc2c(c1)ncc1ccc3c4ccc(Br)cc4[nH]c3c12

InChIKey:

                        HVZJYGZYZNJNLU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H10Br2N2/c20-11-3-6-15-16(7-11)22-9-10-1-4-14-13-5-2-12(21)8-17(13)23-19(14)18(10)15/h1-9,23H

Calculated Properties

ALogP:

6.548 lipophilicity

TPSA:

28.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004956

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carboline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22558

Biological Activity Data

No bioactivity data available for this compound.

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