ENCALERET

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: EF8081AQ6G

Structure
InChI Key UNFHDRVFEQPUEL-DENIHFKCSA-N
Smile Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChI
InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33ClFNO4
Molecular Weight 514.04
AlogP 6.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 78.79
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 11000 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 1700 - - -
Membrane receptor Family C G protein-coupled receptor Ion receptor (family C GPCR) Calcium sensing receptor Calcium sensing receptor
- 12 - - -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL1672973
FDA SRS EF8081AQ6G
Guide to Pharmacology 9474
PubChem 46917559
SureChEMBL SCHEMBL482046
ZINC ZINC000066097848
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