ID: ALA5270925

Max Phase: Preclinical

Molecular Formula: C26H29ClF2N2O2

Molecular Weight: 474.98

Representations

Canonical SMILES:  C#CCCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C26H29ClF2N2O2/c1-2-3-4-5-6-7-14-31-15-12-21(13-16-31)33-26(32)30-25-11-9-20(28)18-22(25)19-8-10-24(29)23(27)17-19/h1,8-11,17-18,21H,3-7,12-16H2,(H,30,32)

Standard InChI Key:  FLUDDWGSVPESJK-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: 474.98

Molecular Weight (Monoisotopic): 474.1886

AlogP: 6.88

#Rotatable Bonds: 9

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa: 9.33

CX LogP: 6.69

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.25

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