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Compound Detail

CHEMBL123795

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c1ccc(-c2cc3c(nn2)CCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123795
Phase Preclinical
Structure Type MOL
InChI Key BDMJRBMWMQOMJU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
2.63
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2
MW 196.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.01

Literature References

PubMed DOI Target Context # Activities
9748356 10.1021/jm981005y Amine oxidase [flavin-containing] B 2
9748356 10.1021/jm981005y No relevant target 1
9748356 10.1021/jm981005y Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine