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Compound Detail

CHEMBL4281016

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C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281016
Phase Preclinical
Structure Type MOL
InChI Key HJCRKYCQHOQKKS-LLVKDONJSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
5.01
ALogP
8
HBA
2
HBD
112.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F6N8
MW 494.40
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.11

Literature References

PubMed DOI Target Context # Activities
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP], mitochondrial 1

Data from ChEMBL 36 via Core Engine