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Compound Detail

CHEMBL7509

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COc1ccc(CCNCC(O)COC(=O)c2cccc(Cl)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7509
Phase Preclinical
Structure Type MOL
InChI Key GAFQSCQOPYXPFL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
9
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.9
MW (Da)
2.71
ALogP
6
HBA
2
HBD
77.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClNO5
MW 393.87
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.45

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - - Canis lupus familiaris
T1/2 - - Canis lupus familiaris
T1/2 - - Canis lupus familiaris
T1/2 - - Canis lupus familiaris
T1/2 - - Canis lupus familiaris
T1/2 - - Canis lupus familiaris
T1/2 - - Canis lupus familiaris
T1/2 - - Homo sapiens
T1/2 - - Homo sapiens

Literature References

PubMed DOI Target Context # Activities
6146718 10.1021/jm00374a013 Canis familiaris 65
6146718 10.1021/jm00374a013 Adrenergic receptor beta 5
6146718 10.1021/jm00374a013 No relevant target 3
6146718 10.1021/jm00374a013 Homo sapiens 2
6146718 10.1021/jm00374a013 Beta-2 adrenergic receptor 2
6146718 10.1021/jm00374a013 Unchecked 2

Data from ChEMBL 36 via Core Engine