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Compound Detail

CHEMBL115133

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CCOC(C)=O.COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNc2ncccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115133
Phase Preclinical
Structure Type MOL
InChI Key MNBKGVFTCMJHHF-UHFFFAOYSA-N
Parent Compound CHEMBL1180145
Active Moiety CHEMBL1180145
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
4.66
ALogP
10
HBA
2
HBD
137.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N6O7S
MW 638.75
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.37

Literature References

PubMed DOI Target Context # Activities
11585441 10.1021/jm0102304 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine