SCS-C001877
2-Isobutyl-11-methoxy-3H-[1,6]naphthyridino[6,5,4-def]quinoxalin-3-one
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Chemical Structure
![Structure of 2-Isobutyl-11-methoxy-3H-[1,6]naphthyridino[6,5,4-def]quinoxalin-3-one](/scsmarinenp/static/images/structures/SCS-C001877.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
307.4 Da
Threshold ≤ 500
ALogP
3.04
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H17N3O2
Molecular Weight:
307.3530 Da
SMILES:
COc1cc2ccnc3ccn4c(=O)c(CC(C)C)nc1c4c23
InChIKey:
KSKCUJVRWNOWNK-UHFFFAOYSA-N
InChI:
InChI=1S/C18H17N3O2/c1-10(2)8-13-18(22)21-7-5-12-15-11(4-6-19-12)9-14(23-3)16(20-13)17(15)21/h4-7,9-10H,8H2,1-3H3
Calculated Properties
ALogP:
3.041 lipophilicity
TPSA:
56.49 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.2778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001877
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.