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Compound Detail

CHEMBL435568

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COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435568
Phase Preclinical
Structure Type MOL
InChI Key UWDFQTODSZRCKT-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

629.7
MW (Da)
6.88
ALogP
10
HBA
1
HBD
106.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H31NO9S
MW 629.69
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.40

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00232-6 Endothelin-1 receptor 1
- 10.1016/0960-894X(96)00232-6 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine