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Compound Detail

CHEMBL4228834

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NCCCOc1ccc(CNc2nc3ccc(Oc4ccccc4)cc3s2)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228834
Phase Preclinical
Structure Type MOL
InChI Key CCQVFBRATTUEDU-UHFFFAOYSA-N
Parent Compound CHEMBL550448
Active Moiety CHEMBL550448
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.43
ALogP
6
HBA
2
HBD
69.4
PSA (Ų)
0.36
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 C25H24F3N3O4S
MW 519.55
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 1 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