ID: ALA5265833

Max Phase: Preclinical

Molecular Formula: C27H31ClF2N2O2

Molecular Weight: 489.01

Representations

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

Standard InChI:  InChI=1S/C27H31ClF2N2O2/c1-2-3-4-5-6-7-14-32-15-12-20(13-16-32)19-34-27(33)31-26-11-9-22(29)18-23(26)21-8-10-25(30)24(28)17-21/h1,8-11,17-18,20H,3-7,12-16,19H2,(H,31,33)

Standard InChI Key:  KQCRPVVAJACIHG-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: 489.01

Molecular Weight (Monoisotopic): 488.2042

AlogP: 7.13

#Rotatable Bonds: 10

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: 12.87

CX Basic pKa: 9.83

CX LogP: 7.15

CX LogD: 4.75

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -1.36

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