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Compound Detail

CHEMBL417526

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COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417526
Phase Preclinical
Structure Type MOL
InChI Key IPFBLTKAVDEMNZ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.61
ALogP
6
HBA
3
HBD
123.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O4S
MW 436.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.14

Activity Summary

IC50 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.52 - -

Literature References

PubMed DOI Target Context # Activities
6546590 10.1021/jm00369a021 Nucleic Acid 2
6688829 10.1021/jm00365a013 P388 2
6688829 10.1021/jm00365a013 Nucleic Acid 2
6894620 10.1021/jm00137a009 Mus musculus 2
6546590 10.1021/jm00369a021 P388 2
6708048 10.1021/jm00370a007 Nucleic Acid 1
6894620 10.1021/jm00137a009 No relevant target 1
6894620 10.1021/jm00137a009 Calf thymus DNA 1
6894620 10.1021/jm00137a009 ADMET 1
14667232 10.1021/jm030253d CCRF-CEM 1
6688829 10.1021/jm00365a013 No relevant target 1
6546590 10.1021/jm00369a021 L1210 1
6688829 10.1021/jm00365a013 L1210 1
6546590 10.1021/jm00369a021 No relevant target 1
7069706 10.1021/jm00345a015 L1210 1
7069706 10.1021/jm00345a015 Mus sp. 1
7069706 10.1021/jm00345a015 No relevant target 1

Data from ChEMBL 36 via Core Engine