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Compound Detail

CHEMBL438057

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CC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3/C=C(\C)CC/C=C(\C)CC[C@@H]23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438057
Phase Preclinical
Structure Type MOL
InChI Key MBHDDUWLICMNCR-XJQHZOOESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
2.77
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.56
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 C21H32N2O3
MW 360.50
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 1.18

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 DU-145 2
16766184 10.1016/j.bmcl.2006.05.083 PA-1 2
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 K562 2
16766184 10.1016/j.bmcl.2006.05.083 KB 1
16766184 10.1016/j.bmcl.2006.05.083 SW-620 1
16766184 10.1016/j.bmcl.2006.05.083 A549 1

Data from ChEMBL 36 via Core Engine