HTL-0022562

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Synonyms
Status
Molecule Category Free-form
UNII QP50ESO5RA

Structure

InChI Key LIPVCPUZWNTQHV-SAIUNTKASA-N
Smiles Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChI
InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H49N11O5
Molecular Weight 763.9
AlogP 3.06
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 189.81
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 56.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 6
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - - 65
Membrane receptor Family A G protein-coupled receptor
900 - - - 65
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor
- - - 0.03162-0.04 -
Other membrane protein
- - - 0.03162-0.04 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
900 - - 0.03162-0.04 6-65
Macaca fascicularis
- - - 0.005012 -

Cross References

Resources Reference
CAS NUMBER 2097085-63-5
ChEMBL CHEMBL4635331
FDA SRS QP50ESO5RA
CONTENTS