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Compound Detail

CHEMBL4097031

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OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097031
Phase Preclinical
Structure Type MOL
InChI Key MVPREMYBSOQZME-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

627.5
MW (Da)
6.02
ALogP
7
HBA
1
HBD
86.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H20F7N5O2
MW 627.52
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.40

Literature References

PubMed DOI Target Context # Activities
28651982 10.1016/j.bmcl.2017.06.037 Lanosterol 14-alpha demethylase 2
28651982 10.1016/j.bmcl.2017.06.037 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine