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Compound Detail

CHEMBL3218486

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CNC(=O)c1cnc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3oc(C)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3218486
Phase Preclinical
Structure Type MOL
InChI Key ZWSLETCZJJZPEH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.03
ALogP
8
HBA
2
HBD
132.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N6O4
MW 418.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.00

Pharmacokinetic Data

Parameter Value Units Species
CL 10.1 mL.min-1.kg-1 Homo sapiens

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00116G Hexokinase-4 1
- 10.1039/C1MD00116G Liver microsome 1
- 10.1039/C1MD00116G ADMET 1
- 10.1039/C1MD00116G No relevant target 1
- 10.1039/C1MD00116G Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine