LY-2886721

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Synonyms
Status
Molecule Category Free-form
UNII 2CQ62IWB67
EPA CompTox DTXSID70155117

Structure

InChI Key NIDRNVHMMDAAIK-YPMLDQLKSA-N
Smiles NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChI
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16F2N4O2S
Molecular Weight 390.42
AlogP 2.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 48
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 29
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 0
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 2.3-20.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 14 - - -
Homo sapiens
- 2.3-20.3 - - 0-60
Mus musculus
- 10.7 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2396989
DrugBank DB12547
FDA SRS 2CQ62IWB67
Guide to Pharmacology 6475
PDB 3YS
PubChem 49837968
SureChEMBL SCHEMBL966802
ZINC ZINC000070466423
CONTENTS