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Compound Detail

CHEMBL1095481

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O=C1OC(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095481
Phase Preclinical
Structure Type MOL
InChI Key PMPSADXJSJCNFQ-PHIMTYICSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
0.82
ALogP
4
HBA
0
HBD
46.6
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 C13H13NO3
MW 231.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.27

Literature References

PubMed DOI Target Context # Activities
20153915 10.1016/j.ejmech.2010.01.004 Unchecked 2
20153915 10.1016/j.ejmech.2010.01.004 NON-PROTEIN TARGET 2
20153915 10.1016/j.ejmech.2010.01.004 MCF7 1
20153915 10.1016/j.ejmech.2010.01.004 NCI-H460 1
20153915 10.1016/j.ejmech.2010.01.004 HT-29 1
20153915 10.1016/j.ejmech.2010.01.004 A2780 1
20153915 10.1016/j.ejmech.2010.01.004 DU-145 1
20153915 10.1016/j.ejmech.2010.01.004 SW480 1
20153915 10.1016/j.ejmech.2010.01.004 A-431 1

Data from ChEMBL 36 via Core Engine