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Compound Detail

CHEMBL4172782

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O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172782
Phase Preclinical
Structure Type MOL
InChI Key DDMATFPBUWJMPV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

581.6
MW (Da)
5.54
ALogP
8
HBA
2
HBD
106.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F3N3O5S2
MW 581.64
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.91

Literature References

PubMed DOI Target Context # Activities
29795754 10.1021/acsmedchemlett.7b00549 Blood 1
29795754 10.1021/acsmedchemlett.7b00549 Stromelysin-2 1
29795754 10.1021/acsmedchemlett.7b00549 Stromelysin-1 1

Data from ChEMBL 36 via Core Engine