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Compound Detail

CHEMBL5196605

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Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(O)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196605
Phase Preclinical
Structure Type MOL
InChI Key KLUQLARNZLTQBV-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.21
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14F3N3O2S
MW 369.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.35

Literature References

PubMed DOI Target Context # Activities
36257066 10.1021/acs.jmedchem.2c00642 MDA-MB-231 17
36257066 10.1021/acs.jmedchem.2c00642 Unchecked 14
36257066 10.1021/acs.jmedchem.2c00642 MDA-MB-468 11
36257066 10.1021/acs.jmedchem.2c00642 Fatty acid synthase 2
36257066 10.1021/acs.jmedchem.2c00642 MDA-MB-436 2
36257066 10.1021/acs.jmedchem.2c00642 ADMET 1
36257066 10.1021/acs.jmedchem.2c00642 HCC1937 1

Data from ChEMBL 36 via Core Engine