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Compound Detail

CHEMBL3890936

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N/C(=N\C(=O)OCc1ccccc1)c1ccc(CC2c3nc4cc(C5(C(=O)N6CCCC6)CCCC5)ccc4n3CCN2C(=O)OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3890936
Phase Preclinical
Structure Type MOL
InChI Key UTRHHFYSMSXJRH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

738.9
MW (Da)
7.45
ALogP
7
HBA
1
HBD
132.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H46N6O5
MW 738.89
Aromatic Rings 5
Heavy Atoms 55
NP-Likeness -0.68

Literature References

PubMed DOI Target Context # Activities
27884512 10.1016/j.bmc.2016.11.012 Thrombin 1

Data from ChEMBL 36 via Core Engine