(1-(6-aminohexyl)piperidin-4-yl)methyl (3'-chloro-4',5-difluoro-[1,1'-biphenyl]-2-yl)carbamate

ID: ALA5281043

Chembl Id: CHEMBL5281043

Max Phase: Preclinical

Molecular Formula: C25H32ClF2N3O2

Molecular Weight: 480.00

Names and Identifiers

Canonical SMILES:  NCCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C25H32ClF2N3O2/c26-22-15-19(5-7-23(22)28)21-16-20(27)6-8-24(21)30-25(32)33-17-18-9-13-31(14-10-18)12-4-2-1-3-11-29/h5-8,15-16,18H,1-4,9-14,17,29H2,(H,30,32)

Standard InChI Key:  MNHIAFLMHVAZPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281043

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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: 480.00

Molecular Weight (Monoisotopic): 479.2151

AlogP: 6.06

#Rotatable Bonds: 10

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: 12.87

CX Basic pKa: 10.36

CX LogP: 5.52

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.35

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