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Compound Detail

CHEMBL3889895

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CC(C)COC(=O)/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CCCC4)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3889895
Phase Preclinical
Structure Type MOL
InChI Key ZYCXYTNQQMOFHW-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

570.7
MW (Da)
4.86
ALogP
6
HBA
2
HBD
114.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42N6O3
MW 570.74
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.65

Activity Summary

IC50 1 meas.

Literature References

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

Data from ChEMBL 36 via Core Engine