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Compound Detail

CHEMBL4168363

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COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)Nc4ccccc4N)CCC4(CCNCC4)C3)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168363
Phase Preclinical
Structure Type MOL
InChI Key VJVYAUUJWHAPOS-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

570.1
MW (Da)
5.43
ALogP
7
HBA
3
HBD
119.8
PSA (Ų)
0.32
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 C29H32ClN3O5S
MW 570.11
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.56

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