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Compound Detail

CHEMBL517757

NEOQUASSIN
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COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517757
Name NEOQUASSIN
Phase Preclinical
Structure Type MOL
InChI Key BDQNCUODBJZKIY-NUPPOKJBSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.61
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30O6
MW 390.48
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.40

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
14640524 10.1021/np030107a Plasmodium falciparum 1
14640524 10.1021/np030107a KB 1
14640524 10.1021/np030107a Unchecked 1

Data from ChEMBL 36 via Core Engine