1-(6-((6-(4-(((3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamoyl)oxy)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: ALA5277670

Chembl Id: CHEMBL5277670

Max Phase: Preclinical

Molecular Formula: C56H67ClF2N5O3+

Molecular Weight: 931.63

Names and Identifiers

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

Standard InChI:  InChI=1S/C56H66ClF2N5O3/c1-55(2)44-20-13-15-22-49(44)62(5)51(55)24-10-8-11-25-52-56(3,4)45-21-14-16-23-50(45)64(52)35-19-9-12-26-53(65)60-33-17-6-7-18-34-63-36-31-42(32-37-63)67-54(66)61-48-30-28-41(58)39-43(48)40-27-29-47(59)46(57)38-40/h8,10-11,13-16,20-25,27-30,38-39,42H,6-7,9,12,17-19,26,31-37H2,1-5H3,(H-,60,61,65,66)/p+1

Standard InChI Key:  GZIIELZICVUEPK-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA5277670

   ---

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: 931.63

Molecular Weight (Monoisotopic): 930.4895

AlogP: 13.04

#Rotatable Bonds: 19

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: 9.56

CX LogD: 7.63

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: -0.63

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