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Compound Detail

CHEMBL220501

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Cc1ccccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220501
Phase Preclinical
Structure Type MOL
InChI Key SMNLJWDKCNVQNU-RDJZCZTQSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
0.91
ALogP
5
HBA
3
HBD
84.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N4O3
MW 372.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.45

Literature References

PubMed DOI Target Context # Activities
17256836 10.1021/jm061344o Disintegrin and metalloproteinase domain-containing protein 10 1
17256836 10.1021/jm061344o Interstitial collagenase 1
17256836 10.1021/jm061344o 72 kDa type IV collagenase 1
17256836 10.1021/jm061344o Stromelysin-1 1
17256836 10.1021/jm061344o Matrix metalloproteinase-9 1
17256836 10.1021/jm061344o Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine