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Compound Detail

CHEMBL2115340

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O=C(O)/C=C/C(=O)O.c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115340
Phase Preclinical
Structure Type MOL
InChI Key SJNKFNUCFFSVAH-JMWOCPPISA-N
Parent Compound CHEMBL33367
Active Moiety CHEMBL33367
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
3.97
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4
MW 365.43
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.07

Literature References

PubMed DOI Target Context # Activities
3039136 10.1021/jm00391a028 Mus musculus 3
3039136 10.1021/jm00391a028 Rattus norvegicus 1
3039136 10.1021/jm00391a028 Norepinephrine transporter 1
3039136 10.1021/jm00391a028 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine