ID: ALA5274390

Max Phase: Preclinical

Molecular Formula: C18H17ClF2N2O2

Molecular Weight: 366.80

Representations

Canonical SMILES:  O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OC1CCNCC1

Standard InChI:  InChI=1S/C18H17ClF2N2O2/c19-15-9-11(1-3-16(15)21)14-10-12(20)2-4-17(14)23-18(24)25-13-5-7-22-8-6-13/h1-4,9-10,13,22H,5-8H2,(H,23,24)

Standard InChI Key:  AVALEAUYDHXJQZ-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: 366.80

Molecular Weight (Monoisotopic): 366.0947

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 50.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 10.02

CX LogP: 4.01

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.14

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