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Compound Detail

CHEMBL4747266

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CONS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OCCO)cc3oc2=O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747266
Phase Preclinical
Structure Type MOL
InChI Key XSHGBXQIUUIRJJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.01
ALogP
7
HBA
3
HBD
127.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN2O7S
MW 452.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.65

Literature References

PubMed DOI Target Context # Activities
32305784 10.1016/j.ejmech.2020.112271 Unchecked 1
32305784 10.1016/j.ejmech.2020.112271 MDA-MB-231 1
32305784 10.1016/j.ejmech.2020.112271 HCT-116 1
32305784 10.1016/j.ejmech.2020.112271 A549 1
32305784 10.1016/j.ejmech.2020.112271 HL-60 1
32305784 10.1016/j.ejmech.2020.112271 ADMET 1

Data from ChEMBL 36 via Core Engine