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Compound Detail

CHEMBL94730

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CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94730
Phase Preclinical
Structure Type BOTH
InChI Key KBMAGHTWYBOHDY-WADKQMKDSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

788.0
MW (Da)
2.49
ALogP
7
HBA
8
HBD
227.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H57N7O8
MW 787.96
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness 0.70

Literature References

PubMed DOI Target Context # Activities
7636842 10.1021/jm00015a003 Endothelin-1 receptor 1
7636842 10.1021/jm00015a003 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine