SCS-C001938

mycalenitrile-3

Chemical Structure

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Source Information

Mycale lissochela (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Mycalidae Genus Mycale Species Mycale lissochela

Lingshui · -10 m

DOI: 10.1016/j.cclet.2017.03.040 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

400.7 Da

Threshold ≤ 500

ALogP

8.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H44N2O

Molecular Weight:

400.6510 Da

SMILES:

N#CCCCCCCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1

InChIKey:

                        ZRJSGTYHNOVWRT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C26H44N2O/c27-23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-21-22-26(24-29)28-25/h21-22,24,28H,1-20H2

Calculated Properties

ALogP:

8.305 lipophilicity

TPSA:

56.65 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001938

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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
Enzyme inhibition	IC50	PTP1B	12.5 ± 1.4 μM	10.1016/j.cclet.2017.03.040 Chinese Chemical Letters

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