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Compound Detail

CHEMBL180831

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COc1ccccc1N1CCN(CC2Nc3cc(C)ccc3S(=O)(=O)N2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180831
Phase Preclinical
Structure Type MOL
InChI Key NSXCECHILCQMBA-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
1.86
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O3S
MW 402.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.29

Literature References

PubMed DOI Target Context # Activities
15686938 10.1016/j.bmcl.2004.12.004 Unchecked 2
15686938 10.1016/j.bmcl.2004.12.004 Alpha-1A adrenergic receptor 1
15686938 10.1016/j.bmcl.2004.12.004 Alpha-1B adrenergic receptor 1
15686938 10.1016/j.bmcl.2004.12.004 Alpha-1D adrenergic receptor 1
15686938 10.1016/j.bmcl.2004.12.004 Alpha adrenergic receptor 1A and 1D 1
15686938 10.1016/j.bmcl.2004.12.004 Alpha adrenergic receptor 1A and 1B 1
15686938 10.1016/j.bmcl.2004.12.004 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine