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Compound Detail

CHEMBL4224809

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NCCCOc1ccc(CNc2nc3ccc(Oc4ccc(O)cc4)cc3s2)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4224809
Phase Preclinical
Structure Type MOL
InChI Key VZNNOFKHGDSXMV-UHFFFAOYSA-N
Parent Compound CHEMBL4301550
Active Moiety CHEMBL4301550
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.13
ALogP
7
HBA
3
HBD
89.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24F3N3O5S
MW 535.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.11

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
29622412 10.1016/j.bmc.2018.03.031 Voltage-dependent N-type calcium channel subunit alpha-1B 1
29622412 10.1016/j.bmc.2018.03.031 Voltage-dependent T-type calcium channel subunit alpha-1H 1

Data from ChEMBL 36 via Core Engine