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Compound Detail

CHEMBL3696880

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COc1cccc2c(NCc3ccccc3)nc(-n3c(NC(C)=O)nc4ccccc43)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3696880
Phase Preclinical
Structure Type MOL
InChI Key QSQCYDWVZCCMJY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.55
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N6O2
MW 438.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.04

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