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Compound Detail

CHEMBL2151729

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C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151729
Phase Preclinical
Structure Type MOL
InChI Key ZPUJFRGSRFISDK-BQIGQKQVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
7.15
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H48O5
MW 512.73
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.58

Literature References

PubMed DOI Target Context # Activities
21959232 10.1016/j.ejmech.2011.08.038 NON-PROTEIN TARGET 3
21959232 10.1016/j.ejmech.2011.08.038 A549 1
21959232 10.1016/j.ejmech.2011.08.038 DLD-1 1
21959232 10.1016/j.ejmech.2011.08.038 MCF7 1
21959232 10.1016/j.ejmech.2011.08.038 SW-1736 1
21959232 10.1016/j.ejmech.2011.08.038 8505C 1
21959232 10.1016/j.ejmech.2011.08.038 A2780 1

Data from ChEMBL 36 via Core Engine