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Compound Detail

CHEMBL170663

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CNCCNc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170663
Phase Preclinical
Structure Type MOL
InChI Key DMALCJGUOHYOMN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

702.6
MW (Da)
5.02
ALogP
12
HBA
3
HBD
158.7
PSA (Ų)
0.14
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36BrN7O6S
MW 702.63
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.01

Literature References

PubMed DOI Target Context # Activities
11738578 10.1016/s0960-894x(01)00682-5 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine