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Compound Detail

CHEMBL4649329

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CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649329
Phase Preclinical
Structure Type MOL
InChI Key AEYRDESTWAYZTA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
4.13
ALogP
3
HBA
0
HBD
56.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN2O3
MW 398.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.53

Pharmacokinetic Data

Parameter Value Units Species
CL 48.0 mL.min-1.g-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
32462865 10.1021/acs.jmedchem.0c00483 ADMET 3
32462865 10.1021/acs.jmedchem.0c00483 Histamine H1 receptor 1
32462865 10.1021/acs.jmedchem.0c00483 No relevant target 1

Data from ChEMBL 36 via Core Engine