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Compound Detail

CHEMBL99994

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CC(C)(C)c1ccc(N2CCN(CCn3cnc4c5ccccc5nc-4c3O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99994
Phase Preclinical
Structure Type MOL
InChI Key ZJDZLOMQPUVIDD-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.36
ALogP
6
HBA
1
HBD
57.4
PSA (Ų)
0.52
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 C26H31N5O
MW 429.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.34

Literature References

PubMed DOI Target Context # Activities
12825930 10.1021/jm0307741 Alpha-1A adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1B adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine