SCS-C006941

2-bromopyrrole-ε-lactam 1a

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

301.2 Da

Threshold ≤ 500

ALogP

2.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H17BrN2O2

Molecular Weight:

301.1840 Da

SMILES:

CCCCO[C@@H]1CCNC(=O)c2[nH]c(Br)cc21

InChIKey:

                        VOQZPROYHUTFMT-SECBINFHSA-N
                        
                    

InChI:

InChI=1S/C12H17BrN2O2/c1-2-3-6-17-9-4-5-14-12(16)11-8(9)7-10(13)15-11/h7,9,15H,2-6H2,1H3,(H,14,16)/t9-/m1/s1

Calculated Properties

ALogP:

2.768 lipophilicity

TPSA:

54.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006941

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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