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Compound Detail

CHEMBL5406844

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O=C1C(Br)=CCCN1C/C=C/c1cc2c(cc1Br)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406844
Phase Preclinical
Structure Type MOL
InChI Key XPUSCLFXXWUISD-HNQUOIGGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

415.1
MW (Da)
3.70
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Br2NO3
MW 415.08
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.06

Literature References

PubMed DOI Target Context # Activities
36162214 10.1016/j.ejmech.2022.114738 A549 1
36162214 10.1016/j.ejmech.2022.114738 HepG2 1
36162214 10.1016/j.ejmech.2022.114738 HeLa 1
36162214 10.1016/j.ejmech.2022.114738 MCF7 1
36162214 10.1016/j.ejmech.2022.114738 MGC-803 1
36162214 10.1016/j.ejmech.2022.114738 U-937 1

Data from ChEMBL 36 via Core Engine