1-(6-((8-(4-((((3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamoyl)oxy)methyl)piperidin-1-yl)octyl)amino)-6-oxohexyl)-3,3-dimethyl-2-((1E,3E,5E)-5-(1,3,3-trimethylindolin-2-ylidene)penta-1,3-dien-1-yl)-3H-indol-1-ium

ID: ALA5289601

Chembl Id: CHEMBL5289601

Max Phase: Preclinical

Molecular Formula: C59H73ClF2N5O3+

Molecular Weight: 973.71

Names and Identifiers

Canonical SMILES:  CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21

Standard InChI:  InChI=1S/C59H72ClF2N5O3/c1-58(2)47-22-15-17-24-52(47)65(5)54(58)26-12-10-13-27-55-59(3,4)48-23-16-18-25-53(48)67(55)37-21-11-14-28-56(68)63-35-19-8-6-7-9-20-36-66-38-33-43(34-39-66)42-70-57(69)64-51-32-30-45(61)41-46(51)44-29-31-50(62)49(60)40-44/h10,12-13,15-18,22-27,29-32,40-41,43H,6-9,11,14,19-21,28,33-39,42H2,1-5H3,(H-,63,64,68,69)/p+1

Standard InChI Key:  JGOIBENTSQHWDQ-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA5289601

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 973.71

Molecular Weight (Monoisotopic): 972.5365

AlogP: 14.06

#Rotatable Bonds: 22

Polar Surface Area: 76.92

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.87

CX Basic pKa: 9.83

CX LogP: 10.91

CX LogD: 8.51

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.68

References

1. Köckenberger J, Fischer O, Konopa A, Bergwinkl S, Mühlich S, Gmeiner P, Kutta RJ, Hübner H, Keller M, Heinrich MR..  (2022)  Synthesis, Characterization, and Application of Muscarinergic M₃ Receptor Ligands Linked to Fluorescent Dyes.,  65  (24.0): [PMID:36484801] [10.1021/acs.jmedchem.2c01376]

Source

Source(1):

• Scientific Literature