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Compound Detail

CHEMBL3325724

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COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325724
Phase Preclinical
Structure Type MOL
InChI Key SCDFHIKTAWIANR-QLTLHDMSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
6.36
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.44
QED
1
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 C31H48O4
MW 484.72
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.05

Literature References

PubMed DOI Target Context # Activities
25147151 10.1016/j.ejmech.2014.08.051 Carbonic anhydrase 2 1
26177446 10.1016/j.ejmech.2015.07.004 NON-PROTEIN TARGET 1
26177446 10.1016/j.ejmech.2015.07.004 8505C 1
26177446 10.1016/j.ejmech.2015.07.004 A549 1
26177446 10.1016/j.ejmech.2015.07.004 HT-29 1
26177446 10.1016/j.ejmech.2015.07.004 MCF7 1

Data from ChEMBL 36 via Core Engine