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Compound Detail

CHEMBL450201

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c1ccc(-c2cc3ccccc3cc2-c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450201
Phase Preclinical
Structure Type MOL
InChI Key HQRBBJAQOBDPRL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
5.57
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N
MW 281.36
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.39

Literature References

PubMed DOI Target Context # Activities
18763754 10.1021/jm800683c Cytochrome P450 11B2, mitochondrial 2
18763754 10.1021/jm800683c Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine