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Compound Detail

CHEMBL4276911

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CCn1c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276911
Phase Preclinical
Structure Type MOL
InChI Key IFQLOLLHYISRFW-DEOSSOPVSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

598.7
MW (Da)
4.78
ALogP
7
HBA
3
HBD
152.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N2O8S
MW 598.72
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.63

Literature References

PubMed DOI Target Context # Activities
30193216 10.1016/j.ejmech.2018.08.085 BXPC-3 1
30193216 10.1016/j.ejmech.2018.08.085 MCF7 1
30193216 10.1016/j.ejmech.2018.08.085 PC-3 1
30193216 10.1016/j.ejmech.2018.08.085 Vitamin D3 receptor 1

Data from ChEMBL 36 via Core Engine