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Compound Detail

CHEMBL315904

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O=C(COCCCc1c[nH]cn1)c1cccc([N+](=O)[O-])c1.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315904
Phase Preclinical
Structure Type MOL
InChI Key OMOOUWVPAXEIFM-BTJKTKAUSA-N
Parent Compound CHEMBL1183737
Active Moiety CHEMBL1183737
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.15
ALogP
5
HBA
1
HBD
98.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O8
MW 405.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.11

Literature References

PubMed DOI Target Context # Activities
15115409 10.1021/jm031065q Histamine H3 receptor 1
15115409 10.1021/jm031065q Mus musculus 1

Data from ChEMBL 36 via Core Engine