SCS-C004611

pelopuradazole

Pathway: Alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Pelomonas puraquae (B-2)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Betaproteobacteria Order Burkholderiales Family Sphaerotilaceae Genus Pelomonas Species Pelomonas puraquae

South China Sea

DOI: 10.1080/14786419.2014.891591 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

98.1 Da

Threshold ≤ 500

ALogP

-0.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C4H6N2O

Molecular Weight:

98.1050 Da

SMILES:

CC1=NCNC1=O

InChIKey:

                        SDFAQCKICUGIJO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C4H6N2O/c1-3-4(7)6-2-5-3/h2H2,1H3,(H,6,7)

Calculated Properties

ALogP:

-0.465 lipophilicity

TPSA:

41.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004611

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 CMNPD: CMNPD24413

Biological Activity Data

No bioactivity data available for this compound.

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