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Compound Detail

CHEMBL494660

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COc1cc2c(cc1C(C)C)C(=O)C=C1C(C)(C)CCC[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494660
Phase Preclinical
Structure Type MOL
InChI Key UOTMTFHWVAHDHO-OAQYLSRUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.41
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.73
QED
1
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 C21H28O2
MW 312.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.89

Literature References

PubMed DOI Target Context # Activities
17190465 10.1021/np060279i A2780 1
17190465 10.1021/np060279i SW1573 1
17190465 10.1021/np060279i WiDr 1
17190465 10.1021/np060279i T47D 1
17190465 10.1021/np060279i HBL-100 1
30485090 10.1021/acs.jnatprod.8b00482 HL-60 1
30485090 10.1021/acs.jnatprod.8b00482 A549 1
30485090 10.1021/acs.jnatprod.8b00482 SGC-7901 1

Data from ChEMBL 36 via Core Engine