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Compound Detail

CHEMBL4438112

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CN(C)CCC(=O)c1cc2cc(Br)c(O)c(Br)c2oc1=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438112
Phase Preclinical
Structure Type MOL
InChI Key OFYYDSUZSNJDBL-UHFFFAOYSA-N
Parent Compound CHEMBL4596651
Active Moiety CHEMBL4596651
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.1
MW (Da)
3.16
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14Br2ClNO4
MW 455.53
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.19

Literature References

PubMed DOI Target Context # Activities
31005056 10.1016/j.ejmech.2019.04.016 Amine oxidase [flavin-containing] A 1
31005056 10.1016/j.ejmech.2019.04.016 Amine oxidase [flavin-containing] B 1
31005056 10.1016/j.ejmech.2019.04.016 Unchecked 1
31005056 10.1016/j.ejmech.2019.04.016 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine