SCS-C008167
oxazoquinolinone C
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
405.5 Da
Threshold ≤ 500
ALogP
2.20
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:
C23H23N3O4
Molecular Weight:
405.4540 Da
SMILES:
CNC1=CC(=O)C2=C(C[C@H](C)[C@@]3(C)OC(=O)[C@H](Cc4c[nH]c5ccccc45)N23)C1=O
InChIKey:
XDWIKPVDNJHLSU-GRUTVOCESA-N
InChI:
InChI=1S/C23H23N3O4/c1-12-8-15-20(19(27)10-17(24-3)21(15)28)26-18(22(29)30-23(12,26)2)9-13-11-25-16-7-5-4-6-14(13)16/h4-7,10-12,18,24-25H,8-9H2,1-3H3/t12-,18-,23+/m0/s1
Calculated Properties
ALogP:
2.203 lipophilicity
TPSA:
91.50 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
5
(2 aromatic)
Chiral Centers:
3
Fsp³:
0.3478 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008167
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 | — | HaCaT | All compounds were evaluated for cytotoxic activity against the human glioma cell line (LN229, GSC0617), human breast cancer cell (MDA-MB-231), and human keratinocytes (HaCaT). No compounds showed cytotoxicity at 10 μM. | 10.1021/acs.orglett.4c04491 Organic Letters |