SCS-C005965
3,3-bis(uracil-1-yl)-propan-1-aminium
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
Agelas clathrodes
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
Agelas clathrodes
South China Sea
DOI:
10.1177/1934578x1300801213
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
280.3 Da
Threshold ≤ 500
ALogP
-2.93
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H14N5O4+
Molecular Weight:
280.2640 Da
SMILES:
[NH3+]CCC(n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O
InChIKey:
BVYGVZGKNXMJMW-UHFFFAOYSA-O
InChI:
InChI=1S/C11H13N5O4/c12-4-1-9(15-5-2-7(17)13-10(15)19)16-6-3-8(18)14-11(16)20/h2-3,5-6,9H,1,4,12H2,(H,13,17,19)(H,14,18,20)/p+1
Calculated Properties
ALogP:
-2.934 lipophilicity
TPSA:
137.36 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005965
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 | A549 | 26.5 μg/mL | 10.1177/1934578x1300801213 Natural Product Communications |
| Antitumor | IC50 | SGC7901 | 22.7 μg/mL | 10.1177/1934578x1300801213 Natural Product Communications |