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Compound Detail

CHEMBL4649552

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CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cccnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649552
Phase Preclinical
Structure Type MOL
InChI Key GCIJBZHHGMJGRQ-HKWRFOASSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
5.01
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.70
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O2
MW 380.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.22

Pharmacokinetic Data

Parameter Value Units Species
CL 68.0 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