ID: ALA5267836

Max Phase: Preclinical

Molecular Formula: C57H61ClF2N10O5

Molecular Weight: 1039.63

Representations

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(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/C57H61ClF2N10O5/c1-66(2)41-16-19-45-53(33-41)75-54-34-42(67(3)4)17-20-46(54)55(45)44-18-13-38(30-48(44)56(71)72)52-36-70(65-63-52)27-11-7-10-26-69-35-40(62-64-69)12-8-5-6-9-25-68-28-23-43(24-29-68)74-57(73)61-51-22-15-39(59)32-47(51)37-14-21-50(60)49(58)31-37/h13-22,30-36,43H,5-12,23-29H2,1-4H3,(H-,61,71,72,73)

Standard InChI Key:  ONOZLVJQXQZLPL-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:

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HBA:

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HBA (Lipinski):

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CX Acidic pKa:

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CX LogP:

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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