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Compound Detail

CHEMBL2164118

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C=CCCNc1nc(NCc2ccc(-c3ccccc3)cc2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164118
Phase Preclinical
Structure Type MOL
InChI Key KHYAXJCSHDPQLC-HHHXNRCGSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

637.7
MW (Da)
6.10
ALogP
8
HBA
3
HBD
112.1
PSA (Ų)
0.12
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 C32H34F3N7O2S
MW 637.73
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.09

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