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Compound Detail

CHEMBL1800473

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COc1ccc(CCNCCN(C)C(=O)CCOCCc2ccccc2)c2sc(=O)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800473
Phase Preclinical
Structure Type MOL
InChI Key RAMGBACJQDSDMH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.84
ALogP
6
HBA
2
HBD
83.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O4S
MW 457.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.80

Literature References

PubMed DOI Target Context # Activities
21652207 10.1016/j.bmcl.2011.04.135 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine