MILVEXIAN

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Synonyms
Status
Molecule Category Free-form
UNII 0W79NDQ608

Structure

InChI Key FSWFYCYPTDLKON-CMJOXMDJSA-N
Smiles C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChI
InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23Cl2F2N9O2
Molecular Weight 626.46
AlogP 5.8
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 125.41
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 35 -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - 0.11-720 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.11-720 -

Cross References

Resources Reference
ChEMBL CHEMBL4112929
DrugBank DB16233
FDA SRS 0W79NDQ608
PubChem 118277544
SureChEMBL SCHEMBL16982989
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