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Compound Detail

CHEMBL4562890

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C[C@@H]1C(=O)C=C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562890
Phase Preclinical
Structure Type MOL
InChI Key QVNCUZSHKGEWEL-SBJAYZTMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
4.84
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O
MW 381.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.54

Literature References

PubMed DOI Target Context # Activities
30004704 10.1021/acs.jmedchem.8b00305 Isocitrate dehydrogenase [NADP] cytoplasmic 1
30004704 10.1021/acs.jmedchem.8b00305 Unchecked 1

Data from ChEMBL 36 via Core Engine