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Compound Detail

CHEMBL3126410

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CC(/C=C/CCCO)=C\[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](NC(=O)OC(C)(C)C)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126410
Phase Preclinical
Structure Type MOL
InChI Key FRLXZUNXFAFVGS-NLUGCVLSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

616.8
MW (Da)
6.49
ALogP
9
HBA
2
HBD
124.0
PSA (Ų)
0.16
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 C33H48N2O7S
MW 616.82
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 1.29

Literature References

PubMed DOI Target Context # Activities
24359706 10.1016/j.bmc.2013.11.046 Jurkat 1
24359706 10.1016/j.bmc.2013.11.046 ADMET 1
24359706 10.1016/j.bmc.2013.11.046 NON-PROTEIN TARGET 1
24359706 10.1016/j.bmc.2013.11.046 HaCaT 1
24359706 10.1016/j.bmc.2013.11.046 RKO 1
24359706 10.1016/j.bmc.2013.11.046 HeLa 1

Data from ChEMBL 36 via Core Engine