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Compound Detail

CHEMBL1774407

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CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@@]4(O)c4ccoc4)[C@]3(C)[C@H](O)C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774407
Phase Preclinical
Structure Type MOL
InChI Key KBHQRXUIHKRZTP-GRSHXKAVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.88
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H32O6
MW 440.54
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 3.28

Literature References

PubMed DOI Target Context # Activities
21381696 10.1021/np100783k NON-PROTEIN TARGET 2
21381696 10.1021/np100783k HL-60 1
21381696 10.1021/np100783k A549 1
21381696 10.1021/np100783k SK-BR-3 1

Data from ChEMBL 36 via Core Engine