ID: ALA5287315

Max Phase: Preclinical

Molecular Formula: C25H27ClF2N2O2

Molecular Weight: 460.95

Representations

Canonical SMILES:  C#CCCCCCN1CCC(OC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C25H27ClF2N2O2/c1-2-3-4-5-6-13-30-14-11-20(12-15-30)32-25(31)29-24-10-8-19(27)17-21(24)18-7-9-23(28)22(26)16-18/h1,7-10,16-17,20H,3-6,11-15H2,(H,29,31)

Standard InChI Key:  KUXJYXPGYUJWCD-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: 460.95

Molecular Weight (Monoisotopic): 460.1729

AlogP: 6.49

#Rotatable Bonds: 8

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: 9.34

CX LogP: 6.24

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.29

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