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Compound Detail

CHEMBL111732

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CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111732
Phase Preclinical
Structure Type MOL
InChI Key XQAMTRGICPPPJO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.29
ALogP
7
HBA
2
HBD
86.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
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 -0.71

Pharmacokinetic Data

Parameter Value Units Species
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 150.0 mL.min-1.g-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
12852752 10.1021/jm020886c No relevant target 2
- 10.6019/CHEMBL3301361 ADMET 2
12852752 10.1021/jm020886c Beta-2 adrenergic receptor 1
21652207 10.1016/j.bmcl.2011.04.135 Beta-2 adrenergic receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine