5-(1-(5-(4-(5-(4-(((3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamoyl)oxy)piperidin-1-yl)pentyl)-1H-1,2,3-triazol-1-yl)pentyl)-1H-1,2,3-triazol-4-yl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate

ID: ALA5283759

Chembl Id: CHEMBL5283759

Max Phase: Preclinical

Molecular Formula: C56H59ClF2N10O5

Molecular Weight: 1025.60

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCN6CCC(OC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1

Standard InChI:  InChI=1S/C56H59ClF2N10O5/c1-65(2)40-15-18-44-52(32-40)74-53-33-41(66(3)4)16-19-45(53)54(44)43-17-12-37(29-47(43)55(70)71)51-35-69(64-62-51)26-10-6-9-25-68-34-39(61-63-68)11-7-5-8-24-67-27-22-42(23-28-67)73-56(72)60-50-21-14-38(58)31-46(50)36-13-20-49(59)48(57)30-36/h12-21,29-35,42H,5-11,22-28H2,1-4H3,(H-,60,70,71,72)

Standard InChI Key:  OYXCACHCXKHEOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283759

   ---

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: 1025.60

Molecular Weight (Monoisotopic): 1024.4326

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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