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Compound Detail

CHEMBL4281779

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CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CNC(=O)CCCC[C@H]3SCC4NC(=O)NC43)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281779
Phase Preclinical
Structure Type MOL
InChI Key LESWNSJKJLYVAT-HXSVQEQRSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

527.8
MW (Da)
5.37
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H45N3O3S
MW 527.78
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 0.91

Literature References

PubMed DOI Target Context # Activities
30056282 10.1016/j.ejmech.2018.07.051 NIH3T3 1
30056282 10.1016/j.ejmech.2018.07.051 HT-29 1
30056282 10.1016/j.ejmech.2018.07.051 FaDu 1
30056282 10.1016/j.ejmech.2018.07.051 A2780 1
30056282 10.1016/j.ejmech.2018.07.051 SW-1736 1
30056282 10.1016/j.ejmech.2018.07.051 MCF7 1

Data from ChEMBL 36 via Core Engine