ID: ALA5268503

Max Phase: Preclinical

Molecular Formula: C57H61ClF2N10O5

Molecular Weight: 1039.63

Representations

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCN6CCC(COC(=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/C57H61ClF2N10O5/c1-66(2)42-15-18-45-53(32-42)75-54-33-43(67(3)4)16-19-46(54)55(45)44-17-12-39(29-48(44)56(71)72)52-35-70(65-63-52)26-10-6-9-25-69-34-41(62-64-69)11-7-5-8-24-68-27-22-37(23-28-68)36-74-57(73)61-51-21-14-40(59)31-47(51)38-13-20-50(60)49(58)30-38/h12-21,29-35,37H,5-11,22-28,36H2,1-4H3,(H-,61,71,72,73)

Standard InChI Key:  PXHIFOLPKHLYBX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 1039.63

Molecular Weight (Monoisotopic): 1038.4483

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