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Compound Detail

CHEMBL211682

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C/C1=C\[C@H]2OC(=O)[C@@H](CN3CCN(C)CC3)[C@@H]2CC/C(C)=C/CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211682
Phase Preclinical
Structure Type MOL
InChI Key ZBYVQZOOKBLPNC-FKMYWYPBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
2.86
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O2
MW 332.49
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.46

Literature References

PubMed DOI Target Context # Activities
16766184 10.1016/j.bmcl.2006.05.083 NIH3T3 4
16766184 10.1016/j.bmcl.2006.05.083 HBL-100 2
16766184 10.1016/j.bmcl.2006.05.083 MIA PaCa-2 2
16766184 10.1016/j.bmcl.2006.05.083 DU-145 2
16766184 10.1016/j.bmcl.2006.05.083 K562 2
16766184 10.1016/j.bmcl.2006.05.083 PA-1 2
16766184 10.1016/j.bmcl.2006.05.083 SW-620 1
16766184 10.1016/j.bmcl.2006.05.083 A549 1
16766184 10.1016/j.bmcl.2006.05.083 KB 1

Data from ChEMBL 36 via Core Engine