SCS-C003676

obtucarbamate D

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Aminoacids

Chemical Structure

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Source Information

Melithaea squamata (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Melithaeidae Genus Melithaea Species Melithaea squamata

Sanya

DOI: 10.3762/bjoc.8.18 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

386.4 Da

Threshold ≤ 500

ALogP

4.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22N4O5

Molecular Weight:

386.4080 Da

SMILES:

COC(=O)Nc1ccc(C)c(NC(=O)Nc2ccc(C)c(NC(=O)OC)c2)c1

InChIKey:

                        JFBGEBPHDXUESP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H22N4O5/c1-11-6-8-14(21-18(25)27-3)10-15(11)22-17(24)20-13-7-5-12(2)16(9-13)23-19(26)28-4/h5-10H,1-4H3,(H,21,25)(H,23,26)(H2,20,22,24)

Calculated Properties

ALogP:

4.304 lipophilicity

TPSA:

117.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2105 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003676

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Aminoacids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22805

Biological Activity Data

No bioactivity data available for this compound.

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