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Compound Detail

CHEMBL4228579

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

Basic Information

ChEMBL ID CHEMBL4228579
Phase Preclinical
Structure Type MOL
InChI Key PUJPCHJMEBAMHO-UHFFFAOYSA-N
Parent Compound CHEMBL4300204
Active Moiety CHEMBL4300204
0
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.57
ALogP
6
HBA
2
HBD
69.4
PSA (Ų)
0.34
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 C25H23F4N3O4S
MW 537.54
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.58

Activity Summary

IC50 2 meas.

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
29622412 10.1016/j.bmc.2018.03.031 ADMET 2
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