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Compound Detail

CHEMBL108977

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O=C1c2c(O)cccc2C(Cc2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108977
Phase Preclinical
Structure Type MOL
InChI Key SBIOAYOSJBGFTD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.93
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO5
MW 361.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.24

Literature References

PubMed DOI Target Context # Activities
9873705 10.1016/s0960-894x(98)00580-0 ADMET 2
9873705 10.1016/s0960-894x(98)00580-0 No relevant target 1
9873705 10.1016/s0960-894x(98)00580-0 Unchecked 1

Data from ChEMBL 36 via Core Engine