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Compound Detail

CHEMBL2347031

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NCCCc1c[nH]c2ccc(C(=O)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347031
Phase Preclinical
Structure Type MOL
InChI Key XMQBYLQVQLOHKH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
1.76
ALogP
2
HBA
3
HBD
79.1
PSA (Ų)
0.73
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 C12H14N2O2
MW 218.26
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.20

Literature References

PubMed DOI Target Context # Activities
23581551 10.1021/jm4001538 Myeloperoxidase 2
23581551 10.1021/jm4001538 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine