1-(6-((8-(4-(((3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamoyl)oxy)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: ALA5289667

Chembl Id: CHEMBL5289667

Max Phase: Preclinical

Molecular Formula: C58H71ClF2N5O3+

Molecular Weight: 959.69

Names and Identifiers

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

Standard InChI:  InChI=1S/C58H70ClF2N5O3/c1-57(2)46-22-15-17-24-51(46)64(5)53(57)26-12-10-13-27-54-58(3,4)47-23-16-18-25-52(47)66(54)37-21-11-14-28-55(67)62-35-19-8-6-7-9-20-36-65-38-33-44(34-39-65)69-56(68)63-50-32-30-43(60)41-45(50)42-29-31-49(61)48(59)40-42/h10,12-13,15-18,22-27,29-32,40-41,44H,6-9,11,14,19-21,28,33-39H2,1-5H3,(H-,62,63,67,68)/p+1

Standard InChI Key:  QJBDLOQOXGQJTD-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA5289667

   ---

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: 959.69

Molecular Weight (Monoisotopic): 958.5208

AlogP: 13.82

#Rotatable Bonds: 21

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: 12.86

CX Basic pKa: 9.33

CX LogP: 10.44

CX LogD: 8.52

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.05

Np Likeness Score: -0.61

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