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Compound Detail

CHEMBL5436590

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COc1nc(Nc2cccc(NC(=O)C3CC3)c2)cc(Nc2cccc(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436590
Phase Preclinical
Structure Type MOL
InChI Key VMPUFRWPKJJYQI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
5.34
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F3N5O2
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.52

Literature References

PubMed DOI Target Context # Activities
36621138 10.1016/j.ejmech.2022.115085 SK-OV-3 1
36621138 10.1016/j.ejmech.2022.115085 HepG2 1
36621138 10.1016/j.ejmech.2022.115085 MDA-MB-231 1
36621138 10.1016/j.ejmech.2022.115085 HeLa 1
36621138 10.1016/j.ejmech.2022.115085 B16-F10 1
36621138 10.1016/j.ejmech.2022.115085 A549 1

Data from ChEMBL 36 via Core Engine