SCS-C001935
mycalenitrile-13
Pathway: Alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
330.5 Da
Threshold ≤ 500
ALogP
6.35
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H34N2O
Molecular Weight:
330.5000 Da
SMILES:
N#CCCCCCCCCCCCCCCCc1ccc(C=O)[nH]1
InChIKey:
CGYVXGBLZXYHLD-UHFFFAOYSA-N
InChI:
InChI=1S/C21H34N2O/c22-18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-16-17-21(19-24)23-20/h16-17,19,23H,1-15H2
Calculated Properties
ALogP:
6.355 lipophilicity
TPSA:
56.65 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
16
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001935
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 | > 60.0 μM | 10.1016/j.cclet.2017.03.040 Chinese Chemical Letters |