SCS-C005954
naamidine J
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole 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
Pericharax heteroraphis
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Calcarea
Order
Clathrinida
Family
Leucettidae
Genus
Pericharax
Species
Pericharax heteroraphis
Xisha Islands
· 12 m
· 16°55′32″ N, 112°20′32″ E
DOI:
10.3390/molecules21020150
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
477.5 Da
Threshold ≤ 500
ALogP
3.03
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H27N5O5
Molecular Weight:
477.5210 Da
SMILES:
COc1ccc(Cc2nc(NC3=NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)c(OC)c2)cc1
InChIKey:
BNRNBQPXQALGJR-UHFFFAOYSA-N
InChI:
InChI=1S/C25H27N5O5/c1-29-19(13-16-8-11-20(34-4)21(14-16)35-5)18(12-15-6-9-17(33-3)10-7-15)26-24(29)27-22-23(31)30(2)25(32)28-22/h6-11,14H,12-13H2,1-5H3,(H,26,27,28,32)
Calculated Properties
ALogP:
3.030 lipophilicity
TPSA:
107.28 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
8
Rotatable Bonds:
8
Ring Count:
4
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2800 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005954
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole 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 | K562 human leukemia cell line | 11.3 μM | 10.3390/molecules21020150 Molecules |