SCS-C006938

pyrrole-ε-lactam 3

Pathway: Alkaloids Superclass: Proline alkaloids

Chemical Structure

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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

162.1 Da

Threshold ≤ 500

ALogP

0.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H6N2O2

Molecular Weight:

162.1480 Da

SMILES:

O=c1cc[nH]c(=O)c2[nH]ccc12

InChIKey:

                        DAQROZHETHLMAN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H6N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1-4,9H,(H,10,12)

Calculated Properties

ALogP:

0.216 lipophilicity

TPSA:

65.72 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006938

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

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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