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Compound Detail

CHEMBL3347457

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CC(C)=CCC[C@H](C)c1ccc(C)c(CNCCCCC(=O)O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347457
Phase Preclinical
Structure Type MOL
InChI Key YEEUDGILEZTLTR-INIZCTEOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
4.90
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33NO3
MW 347.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.09

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20185B NON-PROTEIN TARGET 14
- 10.1039/C2MD20185B MDA-MB-231 5
- 10.1039/C2MD20185B MCF7 2
- 10.1039/C2MD20185B SN12C 1
- 10.1039/C2MD20185B CCRF-CEM 1
- 10.1039/C2MD20185B SK-MEL-2 1
- 10.1039/C2MD20185B SK-MEL-28 1
- 10.1039/C2MD20185B SK-MEL-5 1
- 10.1039/C2MD20185B IGROV-1 1
- 10.1039/C2MD20185B 786-0 1
- 10.1039/C2MD20185B A498 1
- 10.1039/C2MD20185B ACHN 1
- 10.1039/C2MD20185B CAKI-1 1
- 10.1039/C2MD20185B RXF 393 1
- 10.1039/C2MD20185B SF-268 1
- 10.1039/C2MD20185B TK-10 1
- 10.1039/C2MD20185B BT-549 1
- 10.1039/C2MD20185B T47D 1
- 10.1039/C2MD20185B MDA-MB-468 1
- 10.1039/C2MD20185B SR 1

Data from ChEMBL 36 via Core Engine