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Compound Detail

CHEMBL400182

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CC[C@@]12C=C(C(=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@@H]42.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400182
Phase Preclinical
Structure Type MOL
InChI Key PVHQYMMBFWQQBO-MKSBGGEFSA-M
Parent Compound CHEMBL1207367
Active Moiety CHEMBL1207367
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.67
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N2NaO2
MW 344.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.90

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
18183943 10.1021/jm070618k Rattus norvegicus 2
18183943 10.1021/jm070618k Brain 1

Data from ChEMBL 36 via Core Engine