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Compound Detail

CHEMBL222428

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CC(=O)OC[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)c1nccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222428
Phase Preclinical
Structure Type MOL
InChI Key NNYCKSIFYFMQDA-CHNCYHGBSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

576.8
MW (Da)
7.70
ALogP
6
HBA
0
HBD
78.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H52N2O4
MW 576.82
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.53

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
17371067 10.1021/np060436d CCRF-CEM 1

Data from ChEMBL 36 via Core Engine