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Compound Detail

CHEMBL69353

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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OCCN3CCOCC3)cc(OCCN3CCOCC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69353
Phase Preclinical
Structure Type MOL
InChI Key XAJHFOTXBBAOCU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

674.8
MW (Da)
3.24
ALogP
12
HBA
1
HBD
117.6
PSA (Ų)
0.27
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 C37H42N2O10
MW 674.75
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.09

Literature References

PubMed DOI Target Context # Activities
10377221 10.1021/jm980504w Endothelin-1 receptor 1
10377221 10.1021/jm980504w Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine