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Compound Detail

CHEMBL518981

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COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518981
Phase Preclinical
Structure Type MOL
InChI Key JMKSPIHWHMYVFU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
4.12
ALogP
10
HBA
2
HBD
110.7
PSA (Ų)
0.27
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 C27H30N6O4S
MW 534.64
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.70

Literature References

PubMed DOI Target Context # Activities
19320489 10.1021/jm8012129 Aurora kinase A 1
19320489 10.1021/jm8012129 Aurora kinase B 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine