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Compound Detail

CHEMBL171754

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)NCC(=O)O)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171754
Phase Preclinical
Structure Type MOL
InChI Key XYRIJVIAAPBLHF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
2.67
ALogP
7
HBA
3
HBD
132.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F3N4O5S
MW 508.48
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.70

Literature References

PubMed DOI Target Context # Activities
8632414 10.1021/jm9502652 Thymidylate synthase 4
8632414 10.1021/jm9502652 GC3/MTK- 2
8632414 10.1021/jm9502652 L1210 1
8632414 10.1021/jm9502652 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine