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Compound Detail

CHEMBL2164100

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C=CCCNc1nc(NCc2csc(-c3ccccc3)n2)nc(N2CC[C@H](CNS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164100
Phase Preclinical
Structure Type MOL
InChI Key OIOCJEVFUHZDDA-HXUWFJFHSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

644.8
MW (Da)
5.42
ALogP
10
HBA
3
HBD
125.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31F3N8O2S2
MW 644.75
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.84

Literature References

PubMed DOI Target Context # Activities
22891645 10.1021/jm300449x A disintegrin and metalloproteinase with thrombospondin motifs 5 1

Data from ChEMBL 36 via Core Engine