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Compound Detail

CHEMBL274997

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COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1

Basic Information

ChEMBL ID CHEMBL274997
Phase Preclinical
Structure Type MOL
InChI Key PSKXAYSNQRZKIG-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
2.76
ALogP
7
HBA
2
HBD
126.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19NO7S3
MW 505.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.91

Literature References

PubMed DOI Target Context # Activities
11297453 10.1021/jm000477l Interstitial collagenase 1
11297453 10.1021/jm000477l 72 kDa type IV collagenase 1
11297453 10.1021/jm000477l Stromelysin-1 1
11297453 10.1021/jm000477l Collagenase 3 1

Data from ChEMBL 36 via Core Engine