ID: ALA5270870

Max Phase: Preclinical

Molecular Formula: C27H36ClF2N3O2

Molecular Weight: 508.05

Representations

Canonical SMILES:  NCCCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C27H36ClF2N3O2/c28-24-17-21(7-9-25(24)30)23-18-22(29)8-10-26(23)32-27(34)35-19-20-11-15-33(16-12-20)14-6-4-2-1-3-5-13-31/h7-10,17-18,20H,1-6,11-16,19,31H2,(H,32,34)

Standard InChI Key:  GKNCQZVZUCNDGS-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: 508.05

Molecular Weight (Monoisotopic): 507.2464

AlogP: 6.85

#Rotatable Bonds: 12

Polar Surface Area: 67.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.87

CX Basic pKa: 10.36

CX LogP: 6.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.27

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