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Compound Detail

CHEMBL4229102

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N#Cc1ccc(Oc2ccc3nc(NCc4ccc(OCCCNC(=N)N)cc4)sc3c2)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4229102
Phase Preclinical
Structure Type MOL
InChI Key LRHVJYVWSRRWRN-UHFFFAOYSA-N
Parent Compound CHEMBL4302043
Active Moiety CHEMBL4302043
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.82
ALogP
7
HBA
4
HBD
129.1
PSA (Ų)
0.15
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25F3N6O4S
MW 586.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.50

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