AZD-3839

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Synonyms
Status
Molecule Category Free-form
UNII I8ID590133

Structure

InChI Key MRXBCEQZNKUUIP-DEOSSOPVSA-N
Smiles NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
InChI
InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H16F3N5
Molecular Weight 431.42
AlogP 4.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.05
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 0.6-51 - 25.7-370 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-35.1 - 25.7-370 -
Mus musculus
- 51 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2177913
DrugBank DB12368
FDA SRS I8ID590133
PDB 32D
PubChem 46202416
SureChEMBL SCHEMBL1358337
ZINC ZINC000068205977
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