SCS-C001295

H7

Pathway: Alkaloids Superclass: Lysine alkaloids

Chemical Structure

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Source Information

Streptomyces fradiae CH06 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces fradiae

South China Sea

DOI: 10.1016/j.pestbp.2025.106675 · Pesticide Biochemistry and Physiology

Drug-likeness (Lipinski Ro5)

Molecular Weight

291.4 Da

Threshold ≤ 500

ALogP

1.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H17N3O2S

Molecular Weight:

291.3700 Da

SMILES:

CC1CNCCN1S(=O)(=O)c1cccc2cnccc12

InChIKey:

                        BDVFVCGFMNCYPV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3

Calculated Properties

ALogP:

1.217 lipophilicity

TPSA:

62.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001295

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine 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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