1-(8-aminooctyl)piperidin-4-yl (3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamate

ID: ALA5284000

Chembl Id: CHEMBL5284000

Max Phase: Preclinical

Molecular Formula: C26H34ClF2N3O2

Molecular Weight: 494.03

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H34ClF2N3O2/c27-23-17-19(7-9-24(23)29)22-18-20(28)8-10-25(22)31-26(33)34-21-11-15-32(16-12-21)14-6-4-2-1-3-5-13-30/h7-10,17-18,21H,1-6,11-16,30H2,(H,31,33)

Standard InChI Key:  FPCBWBHSQIVWBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284000

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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

Calculated Properties

Molecular Weight: 494.03

Molecular Weight (Monoisotopic): 493.2308

AlogP: 6.60

#Rotatable Bonds: 11

Polar Surface Area: 67.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.86

CX Basic pKa: 10.26

CX LogP: 5.95

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.16

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