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Compound Detail

CHEMBL2147776

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Cc1cc(N2CCN([C@H]3CN[C@@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147776
Phase Preclinical
Structure Type MOL
InChI Key WGRQANOPCQRCME-WOJBJXKFSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
1.57
ALogP
7
HBA
1
HBD
56.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H30N6OS
MW 426.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.42

Literature References

PubMed DOI Target Context # Activities
22959556 10.1016/j.bmc.2012.08.012 Dipeptidyl peptidase 4 2
22959556 10.1016/j.bmc.2012.08.012 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine