ID: ALA5289083

Max Phase: Preclinical

Molecular Formula: C60H76ClF2N6O3+

Molecular Weight: 1002.76

Representations

Canonical SMILES:  CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCNCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21

Standard InChI:  InChI=1S/C60H75ClF2N6O3/c1-59(2)48-21-13-15-23-53(48)67(5)55(59)25-10-8-11-26-56-60(3,4)49-22-14-16-24-54(49)69(56)38-19-9-12-27-57(70)65-36-20-35-64-34-17-6-7-18-37-68-39-32-44(33-40-68)43-72-58(71)66-52-31-29-46(62)42-47(52)45-28-30-51(63)50(61)41-45/h8,10-11,13-16,21-26,28-31,41-42,44,64H,6-7,9,12,17-20,27,32-40,43H2,1-5H3,(H-,65,66,70,71)/p+1

Standard InChI Key:  POIIDLJXIAHDFT-UHFFFAOYSA-O

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: 1002.76

Molecular Weight (Monoisotopic): 1001.5630

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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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