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Compound Detail

CHEMBL92329

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O=C(O)/C=C\C(=O)O.c1nc(COCC2CC3CCC2C3)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92329
Phase Preclinical
Structure Type MOL
InChI Key SVRPPVHOCNHVFL-BTJKTKAUSA-N
Parent Compound CHEMBL1179658
Active Moiety CHEMBL1179658
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.36
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.82
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 C16H22N2O5
MW 322.36
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.02

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