CHS-828

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Synonyms
Status
Molecule Category Free-form
UNII 8LAP87DNSZ

Structure

InChI Key BOIPLTNGIAPDBY-UHFFFAOYSA-N
Smiles N#CN=C(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChI
InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22ClN5O
Molecular Weight 371.87
AlogP 4.21
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 82.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 630 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 120 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 190 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 220-320 - - -
Enzyme
- 1-18.3 - 3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.5012-630 - 3 -
Mus musculus
- 280-560 - - -
Rattus norvegicus
- 140-500 - - -

Cross References

Resources Reference
ChEBI 95016
ChEMBL CHEMBL17289
DrugBank DB12980
FDA SRS 8LAP87DNSZ
PDB 2QG
PubChem 148198
SureChEMBL SCHEMBL504150
ZINC ZINC000013282570
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