SCS-C001881
2-Isobutyl-10-methoxyimidazo[4,5,1-ij]pyrido[2,3,4-de]quinoline
Pathway: Alkaloids
Superclass: Tyrosine alkaloids
Class: Isoquinoline alkaloids
Chemical Structure
![Structure of 2-Isobutyl-10-methoxyimidazo[4,5,1-ij]pyrido[2,3,4-de]quinoline](/scsmarinenp/static/images/structures/SCS-C001881.png)
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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
Yongxing Island
DOI:
10.3390/md12126003
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
279.3 Da
Threshold ≤ 500
ALogP
3.68
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H17N3O
Molecular Weight:
279.3430 Da
SMILES:
COc1cc2ccnc3ccn4c(CC(C)C)nc1c4c23
InChIKey:
XCLVLUQTDDUZRP-UHFFFAOYSA-N
InChI:
InChI=1S/C17H17N3O/c1-10(2)8-14-19-16-13(21-3)9-11-4-6-18-12-5-7-20(14)17(16)15(11)12/h4-7,9-10H,8H2,1-3H3
Calculated Properties
ALogP:
3.681 lipophilicity
TPSA:
39.42 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.2941 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001881
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tyrosine alkaloids
NPClassifier Class:
Isoquinoline 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 |
|---|---|---|---|---|
| Antifungal | MIC | M. gypseum | 64.0 μg/mL | 10.3390/md12126003 Marine Drugs |