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Compound Detail

CHEMBL4467995

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C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)c3n[nH]cc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467995
Phase Preclinical
Structure Type MOL
InChI Key WWRYSJLVOMDRAJ-XGINMYPSSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.93
ALogP
3
HBA
1
HBD
69.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O
MW 303.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.37

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
30004704 10.1021/acs.jmedchem.8b00305 ADMET 1

Data from ChEMBL 36 via Core Engine