SCS-C001637

Cyclo (-Pro-Tyr)

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

Chemical Structure

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Source Information

Vibrio neocaledonicus (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Gammaproteobacteria Order Vibrionales Family Vibrionaceae Genus Vibrio Species Vibrio neocaledonicus

South China Sea

DOI: 10.3390/md17070401 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.3 Da

Threshold ≤ 500

ALogP

0.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16N2O3

Molecular Weight:

260.2930 Da

SMILES:

O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12

InChIKey:

                        LSGOTAXPWMCUCK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)

Calculated Properties

ALogP:

0.424 lipophilicity

TPSA:

69.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001637

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

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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