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Compound Detail

CHEMBL112181

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O=C(O)CCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112181
Phase Preclinical
Structure Type MOL
InChI Key WYHCBWCUGVVHSJ-CAPFRKAQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.85
ALogP
5
HBA
3
HBD
107.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O4
MW 331.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Literature References

PubMed DOI Target Context # Activities
10966752 10.1021/jm000971p Histamine H3 receptor 1
10966752 10.1021/jm000971p Mus musculus 1

Data from ChEMBL 36 via Core Engine