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Compound Detail

CHEMBL5566250

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NC(=O)c1cccc2cn(CC(=O)N3CCN(c4ccc5c(c4)OC(F)(F)O5)CC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566250
Phase Preclinical
Structure Type MOL
InChI Key KBMJSLWTWOCYEO-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
1.81
ALogP
7
HBA
1
HBD
102.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F2N5O4
MW 443.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.47

Literature References

PubMed DOI Target Context # Activities
38059836 10.1021/acs.jmedchem.3c01764 Protein mono-ADP-ribosyltransferase TIPARP 2
38059836 10.1021/acs.jmedchem.3c01764 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine