ID: ALA5271406

Max Phase: Preclinical

Molecular Formula: C61H76ClF2N5O9S2

Molecular Weight: 1160.89

Representations

Canonical SMILES:  CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)=[N+](CCCCCC(=O)NCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(F)c(Cl)c3)CC2)c2ccc(S(=O)(=O)[O-])cc21

Standard InChI:  InChI=1S/C61H76ClF2N5O9S2/c1-60(2)49-21-14-15-22-54(49)68(37-19-20-40-79(72,73)74)56(60)23-11-9-12-24-57-61(3,4)50-43-47(80(75,76)77)28-31-55(50)69(57)36-18-10-13-25-58(70)65-34-16-7-5-6-8-17-35-67-38-32-46(33-39-67)78-59(71)66-53-30-27-45(63)42-48(53)44-26-29-52(64)51(62)41-44/h9,11-12,14-15,21-24,26-31,41-43,46H,5-8,10,13,16-20,25,32-40H2,1-4H3,(H3-,65,66,70,71,72,73,74,75,76,77)

Standard InChI Key:  BMNOFIWIZFZYES-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: 1160.89

Molecular Weight (Monoisotopic): 1159.4741

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