SCS-C002176

Methy-N-[(2-pyrrolyl) carbonyl] glycinate

Pathway: Alkaloids Superclass: Proline alkaloids Class: Pyrrole alkaloids

Chemical Structure

Structure of Methy-N-[(2-pyrrolyl) carbonyl] glycinate

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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

Agelas aff. nemoechinata (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

-0.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C8H10N2O3

Molecular Weight:

N/A

SMILES:

COC(=O)CNC(=O)c1ccc[nH]1

InChIKey:

                        RTILEANRAPJCAY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H10N2O3/c1-13-7(11)5-10-8(12)6-3-2-4-9-6/h2-4,9H,5H2,1H3,(H,10,12)

Calculated Properties

ALogP:

-0.083 lipophilicity

TPSA:

71.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002176

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

Pyrrole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	inhibition_percent	HeLa	3.49 %	—
Antitumor	—	P388	3.49 %	—
Antitumor	—	HL-60	-13.57 %	—
Antitumor	—	K562	1.15 %	—

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