SCS-C007880
3-(methylamino)demethyl(oxy)aaptamine
Pathway: Alkaloids
Superclass: Tyrosine alkaloids | Nicotinic acid alkaloids
Class: Aporphine alkaloids | Pyridine 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
Aaptos aaptos
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Suberitidae
Genus
Aaptos
Species
Aaptos aaptos
South China Sea
DOI:
10.1021/np500583z
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
241.2 Da
Threshold ≤ 500
ALogP
1.86
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H11N3O2
Molecular Weight:
241.2500 Da
SMILES:
CNc1cnc2c3c(ccnc13)C=C(OC)C2=O
InChIKey:
WIJZENYYPMWZHD-UHFFFAOYSA-N
InChI:
InChI=1S/C13H11N3O2/c1-14-8-6-16-12-10-7(3-4-15-11(8)10)5-9(18-2)13(12)17/h3-6,14H,1-2H3
Calculated Properties
ALogP:
1.855 lipophilicity
TPSA:
64.11 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1538 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007880
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tyrosine alkaloids
Nicotinic acid alkaloids
NPClassifier Class:
Aporphine alkaloids
Pyridine alkaloids
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 |
|---|---|---|---|---|
| Antitumor | IC50 | HL60, K562, MCF-7, KB, HepG2, HT-29 cells | > 10.0 μg/mL | 10.1021/np500583z Journal of Natural Products |