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Compound Detail

CHEMBL4128829

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Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(=O)O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128829
Phase Preclinical
Structure Type MOL
InChI Key UHJPQBIXCZEHMF-GFCCVEGCSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
1.76
ALogP
5
HBA
1
HBD
88.1
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O3
MW 297.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.96

Literature References

PubMed DOI Target Context # Activities
29878770 10.1021/acs.jmedchem.8b00328 ADMET 2
29878770 10.1021/acs.jmedchem.8b00328 Cytochrome P450 11B2, mitochondrial 1
29878770 10.1021/acs.jmedchem.8b00328 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine