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Compound Detail

CHEMBL117045

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COc1c(C(=O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117045
Phase Preclinical
Structure Type MOL
InChI Key UVHQGKWLSWQZGK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.40
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O6
MW 370.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.01

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80905-7 Oxytocin receptor 1
- 10.1016/S0960-894X(01)80905-7 Vasopressin V2 receptor 1

Data from ChEMBL 36 via Core Engine