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Compound Detail

CHEMBL39426

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COc1cccc(OC)c1C(=O)NC(=O)NC1CN2CCC1CC2.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39426
Phase Preclinical
Structure Type MOL
InChI Key IINNXZPXJQDQIH-WLHGVMLRSA-N
Parent Compound CHEMBL1178743
Active Moiety CHEMBL1178743
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
1.24
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.87
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 C21H27N3O8
MW 449.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.58

Literature References

PubMed DOI Target Context # Activities
1578478 10.1021/jm00087a003 Serotonin 3 (5-HT3) receptor 1

Data from ChEMBL 36 via Core Engine