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Compound Detail

CHEMBL166490

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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(F)(F)F)nc1OCCOc1ncc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166490
Phase Preclinical
Structure Type MOL
InChI Key XKHGMCLCLOWKKB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

698.5
MW (Da)
6.40
ALogP
10
HBA
1
HBD
134.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27BrF3N5O6S
MW 698.52
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.23

Literature References

PubMed DOI Target Context # Activities
11738578 10.1016/s0960-894x(01)00682-5 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine