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Compound Detail

CHEMBL3593722

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COc1ccc(C(C#N)(CCC2CCCCN2C)C(C)C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593722
Phase Preclinical
Structure Type MOL
InChI Key IGHCTFOXLCUWPJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
4.39
ALogP
4
HBA
0
HBD
45.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O2
MW 344.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.08

Literature References

PubMed DOI Target Context # Activities
26197353 10.1021/acs.jmedchem.5b00428 PBMC 1
26197353 10.1021/acs.jmedchem.5b00428 Unchecked 1
26197353 10.1021/acs.jmedchem.5b00428 Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine