SCS-C006952

3-bromopyrrole-ε-lactam 9

Pathway: Alkaloids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Phakellia fusca (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Phakellia Species Phakellia fusca

South China Sea

DOI: 10.1016/j.phytochem.2024.114250 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

271.1 Da

Threshold ≤ 500

ALogP

0.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H7BrN2O3

Molecular Weight:

271.0700 Da

SMILES:

O=C(O)C1=CCNC(=O)c2[nH]c(Br)cc21

InChIKey:

                        SLDCSLHEJBXQDX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H7BrN2O3/c10-6-3-5-4(9(14)15)1-2-11-8(13)7(5)12-6/h1,3,12H,2H2,(H,11,13)(H,14,15)

Calculated Properties

ALogP:

0.989 lipophilicity

TPSA:

82.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.1111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006952

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

No bioactivity data available for this compound.

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