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Compound Detail

CHEMBL2419004

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CCCCNC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419004
Phase Preclinical
Structure Type MOL
InChI Key WPPZQRWAWWJDRX-SGVCOHRXSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.82
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29NO3
MW 319.45
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.48

Literature References

PubMed DOI Target Context # Activities
23886685 10.1016/j.bmcl.2013.06.068 HCT-116 2
23886685 10.1016/j.bmcl.2013.06.068 PC-3 2
23886685 10.1016/j.bmcl.2013.06.068 THP-1 2
23886685 10.1016/j.bmcl.2013.06.068 A549 2

Data from ChEMBL 36 via Core Engine