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Compound Detail

CHEMBL52473

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COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL52473
Phase Preclinical
Structure Type MOL
InChI Key KMEOJAOSGFIULV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.00
ALogP
6
HBA
2
HBD
86.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3
MW 419.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.12

Literature References

PubMed DOI Target Context # Activities
1648138 10.1021/jm00110a014 Alpha-1A adrenergic receptor 1
1648138 10.1021/jm00110a014 5-hydroxytryptamine receptor 1A 1
1648138 10.1021/jm00110a014 Adrenergic receptor alpha-2 1
1648138 10.1021/jm00110a014 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine