1-(6-((6-(4-((((3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamoyl)oxy)methyl)piperidin-1-yl)hexyl)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: ALA5273907

Chembl Id: CHEMBL5273907

Max Phase: Preclinical

Molecular Formula: C57H69ClF2N5O3+

Molecular Weight: 945.66

Names and Identifiers

Canonical SMILES:  CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21

Standard InChI:  InChI=1S/C57H68ClF2N5O3/c1-56(2)45-20-13-15-22-50(45)63(5)52(56)24-10-8-11-25-53-57(3,4)46-21-14-16-23-51(46)65(53)35-19-9-12-26-54(66)61-33-17-6-7-18-34-64-36-31-41(32-37-64)40-68-55(67)62-49-30-28-43(59)39-44(49)42-27-29-48(60)47(58)38-42/h8,10-11,13-16,20-25,27-30,38-39,41H,6-7,9,12,17-19,26,31-37,40H2,1-5H3,(H-,61,62,66,67)/p+1

Standard InChI Key:  MMUOGZOUFNQXMP-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA5273907

   ---

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: 945.66

Molecular Weight (Monoisotopic): 944.5052

AlogP: 13.28

#Rotatable Bonds: 20

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: 10.02

CX LogD: 7.62

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: -0.70

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