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Compound Detail

CHEMBL2172253

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O=C(O)c1ccc(CNCc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172253
Phase Preclinical
Structure Type MOL
InChI Key DWADGKIOACDCEK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
2.07
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O2
MW 242.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.43

Literature References

PubMed DOI Target Context # Activities
22881866 10.1021/jm300841n Aldo-keto reductase family 1 member C3 1
22881866 10.1021/jm300841n Aldo-keto reductase family 1 member C2 1
22881866 10.1021/jm300841n Aldo-keto reductase family 1 member C1 1

Data from ChEMBL 36 via Core Engine