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Compound Detail

CHEMBL517421

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CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517421
Phase Preclinical
Structure Type MOL
InChI Key BSAJEFSRNNAKRO-MUYWROGJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
-0.03
ALogP
9
HBA
3
HBD
148.2
PSA (Ų)
0.45
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 C21H22N4O6
MW 426.43
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.24

Literature References

PubMed DOI Target Context # Activities
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine