SCS-C008170
oxazoquinolinone K
Pathway: Alkaloids
Chemical Structure
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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
Drug-likeness (Lipinski Ro5)
Molecular Weight
425.6 Da
Threshold ≤ 500
ALogP
3.94
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H27N3O3S
Molecular Weight:
425.5540 Da
SMILES:
CNC1=CC(=O)[C@@H]2CC(C)=C[C@@H]3c4[nH]c(C(=O)SC)cc4N=C1[C@@]32C[C@@H](C)C(C)=O
InChIKey:
VWOMIFRJSCWJMU-BRWUXDDVSA-N
InChI:
InChI=1S/C23H27N3O3S/c1-11-6-14-19(28)9-17(24-4)21-23(14,10-12(2)13(3)27)15(7-11)20-16(26-21)8-18(25-20)22(29)30-5/h7-9,12,14-15,24-25H,6,10H2,1-5H3/t12-,14+,15-,23-/m1/s1
Calculated Properties
ALogP:
3.941 lipophilicity
TPSA:
91.39 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
4
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.4783 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008170
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 | — | human glioma cell line LN229 | 10.0 μM | 10.1021/acs.orglett.4c04491 Organic Letters |