SCS-C007879
3-Isobutylaminodemethyl(oxy)aaptamine
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
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
283.3 Da
Threshold ≤ 500
ALogP
2.88
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:
C16H17N3O2
Molecular Weight:
283.3310 Da
SMILES:
COC1=Cc2ccnc3c(NCC(C)C)cnc(c23)C1=O
InChIKey:
ZBJSECODVOITAH-UHFFFAOYSA-N
InChI:
InChI=1S/C16H17N3O2/c1-9(2)7-18-11-8-19-15-13-10(4-5-17-14(11)13)6-12(21-3)16(15)20/h4-6,8-9,18H,7H2,1-3H3
Calculated Properties
ALogP:
2.881 lipophilicity
TPSA:
64.11 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007879
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 |
|---|---|---|---|---|
| Antitumor | IC50 | HL60, K562, MCF-7, KB, HepG2, HT-29 cells | 0.03–8.5 μM | 10.1021/np500583z Journal of Natural Products |