Molecular Details

DICL_CP_0456094 - 3-[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-12,42-bis(2-amino-2-oxoethyl)-6-carbamoyl-15,45-bis(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-9,27-dimethyl-24-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-33-propan-2-yl-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecazatricyclo[28.17.7.036,40]tetrapentacontan-21-yl]propanoic acid

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0456094

PubChem CID

164625651

Molecular Formula

C₆₁H₉₅N₂₁O₂₂S₄

Molecular Weight

1602.824 g/mol

Synonyms/Alias

N/A (Not available)

InChI Key

GZGKKKXTMZQENA-HGXMALQZSA-N

InChI

InChI=1S/C61H95N21O22S4/c1-25(2)12-31-52(95)71-30(9-10-45(88)89)50(93)73-32(13-29-17-66-24-67-29)53(...

IUPAC Name

3-[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-12,42-bis(2-amino-2-oxoethyl)-6-carbamoyl-15,45-bis(hydroxymethyl)-18-(1H-imidazol-5-ylmethyl)-9,27-dimethyl-24-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-33-propan-2-yl-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecazatricyclo[28.17.7.036,40]tetrapentacontan-21-yl]propanoic acid

CAS Number

N/A (Not available)

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

108111 0 0 0 0 0 0 0 0999 V2000
5.2271 11.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 9.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0834 8...

Download SDF File (9305 bytes)

Experimental Data

Activity Data

Target Ion Channel

Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-2/beta-3

Uniprot Accession Number

P12390/P04757/P43143/P12391

Function

Inhibitor

Species

Rattus norvegicus (Rat)

IC₅₀

IC₅₀: 269 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

not mention

Holding Potential

not mention mV

Temperature

not mention

Test Method

Patch-clamping

Test Species

Xenopus laevis oocyte

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/acs.jmedchem.0c01973

URL

N/A (Not available)

PMID

33523678

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

108

Rotatable Bonds

logP

-10.6935

Complexity

386.4425

TPSA (Å²)

689.44

H-Bond Donors

H-Bond Acceptors

Ring Count

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