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Compound Detail

CHEMBL4077593

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COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c([N+](=O)[O-])c3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077593
Phase Preclinical
Structure Type MOL
InChI Key BMSNLFKXRWSZRA-DUXKGJEZSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
4.90
ALogP
4
HBA
0
HBD
69.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO4
MW 359.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.30

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 A549 1

Data from ChEMBL 36 via Core Engine