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Compound Detail

CHEMBL4633111

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CCOC(=O)N1C=C/C(=C2/c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633111
Phase Preclinical
Structure Type MOL
InChI Key SBTYXCRKTVWRLZ-XSFVSMFZSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
4.72
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.76
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 C22H21ClN2O3
MW 396.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.11

Pharmacokinetic Data

Parameter Value Units Species
CL 61.0 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