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Compound Detail

CHEMBL5404371

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CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(Br)cc(Br)c3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404371
Phase Preclinical
Structure Type MOL
InChI Key XBRREIUAFMFRHU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

546.3
MW (Da)
5.41
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22Br2N2O4S
MW 546.28
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.17

Literature References

PubMed DOI Target Context # Activities
36780426 10.1021/acs.jmedchem.2c01268 MCF7 1
36780426 10.1021/acs.jmedchem.2c01268 HT-29 1
36780426 10.1021/acs.jmedchem.2c01268 M21 1

Data from ChEMBL 36 via Core Engine