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Compound Detail

CHEMBL3502484

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O=C(Cc1ccsc1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1.O=C(O)C(F)(F)F

Basic Information

ChEMBL ID CHEMBL3502484
Phase Preclinical
Structure Type MOL
InChI Key UVVIEDSRONEKJG-MCJVGQIASA-N
Parent Compound CHEMBL3554707
Active Moiety CHEMBL3554707
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.24
ALogP
5
HBA
0
HBD
45.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23F3N2O5S
MW 460.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.46

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3988442 Unchecked 5
- 10.6019/CHEMBL3988442 Trypanosoma cruzi 4
- 10.6019/CHEMBL3988442 Tyrosyl-tRNA synthetase, putative 2
- 10.6019/CHEMBL3988442 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3988442 Histidine--tRNA ligase 2
- 10.6019/CHEMBL3988442 ClpP1P2 1
- 10.6019/CHEMBL3507680 Unchecked 1
- 10.6019/CHEMBL3988442 Ubiquitin-activating enzyme e1, putative 1
- 10.6019/CHEMBL3988442 Proteasome subunit beta 1
- 10.6019/CHEMBL3988442 Chromo domain-containing protein 1 1
- 10.6019/CHEMBL3988442 AMP-activated protein kinase, AMPK 1
- 10.6019/CHEMBL3988442 Arginase-2, mitochondrial 1
- 10.6019/CHEMBL3988442 Tryptophan--tRNA ligase 1
- 10.6019/CHEMBL3988442 Plasmodium falciparum 1
- 10.6019/CHEMBL3988442 Sialic acid-binding Ig-like lectin 9 1
- 10.6019/CHEMBL3988442 Polyketide synthase Pks13 1
- 10.6019/CHEMBL3988442 Shiga toxin 2 1
- 10.6019/CHEMBL3988442 Protein translocase subunit SecA 1
- 10.6019/CHEMBL3988442 Coenzyme A biosynthesis bifunctional protein CoaBC 1
- 10.6019/CHEMBL3988442 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine