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Compound Detail

CHEMBL3746907

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COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c3CCCC4)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746907
Phase Preclinical
Structure Type MOL
InChI Key FFEKHEAZJDFZCH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.90
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.53
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 C23H24N6O
MW 400.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.99

Literature References

PubMed DOI Target Context # Activities
26565666 10.1021/acs.jmedchem.5b01346 Transitional endoplasmic reticulum ATPase 1

Data from ChEMBL 36 via Core Engine