2-((3R,6S,9R,12R,17AS)-9-((1H-INDOL-3-YL)METHYL)-6-ISOBUTYL-3-ISOPROPYL-1,4,7,10,13-PENTAOXOHEXADECAHYDRO-1H-PYRROLO[1,2-A][1,4,7,10,13]PENTAAZACYCLOPENTADECIN-12-YL)ACETIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII S2A8YZM151
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VYCMAAOURFJIHD-PJNXIOHISA-N
Smiles CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC1=O)C(C)C
InChI
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H42N6O7
Molecular Weight 610.7
AlogP 1.34
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 189.79
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Endothelin receptor
- 28-37 - - 68.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 37 - - -
Rattus norvegicus
- 28 - - 68.1

Cross References

Resources Reference
CAS NUMBER 136553-81-6
ChEMBL CHEMBL314691
FDA SRS S2A8YZM151
SureChEMBL SCHEMBL1290617
CONTENTS