cy3-3-acylcholine

ID: ALA254258

Chembl Id: CHEMBL254258

PubChem CID: 44447107

Max Phase: Preclinical

Molecular Formula: C40H56N4O9S2

Molecular Weight: 801.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)OCC[N+](C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21

Standard InChI:  InChI=1S/C40H56N4O9S2/c1-9-42-33-21-19-29(54(47,48)49)27-31(33)39(2,3)35(42)15-13-16-36-40(4,5)32-28-30(55(50,51)52)20-22-34(32)43(36)24-12-10-11-17-37(45)41-23-14-18-38(46)53-26-25-44(6,7)8/h13,15-16,19-22,27-28H,9-12,14,17-18,23-26H2,1-8H3,(H-2,41,45,47,48,49,50,51,52)

Standard InChI Key:  ANQRHKUHPULDOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA254258

   (2E)-2-[(E)-3-[3,3-dimethyl-1-[6-oxo-6-[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butyl]amino]hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 801.04

Molecular Weight (Monoisotopic): 800.3489

AlogP: 4.84

#Rotatable Bonds: 18

Polar Surface Area: 176.05

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -3.35

CX Basic pKa: 1.03

CX LogP: 1.00

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.07

Np Likeness Score: -0.14

References

1. Fujimoto K, Yoshimura Y, Ihara M, Matsuda K, Takeuchi Y, Aoki T, Ide T..  (2008)  Cy3-3-acylcholine: a fluorescent analogue of acetylcholine for single molecule detection.,  18  (3): [PMID:18155907] [10.1016/j.bmcl.2007.12.002]

Source

Source(1):

• Scientific Literature