4-(((3'-Chloro-4',5-difluorobiphen-2-yl)carbamoyl)oxymethyl)piperidine

ID: ALA4636528

Chembl Id: CHEMBL4636528

PubChem CID: 156011965

Max Phase: Preclinical

Molecular Formula: C19H19ClF2N2O2

Molecular Weight: 380.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1

Standard InChI:  InChI=1S/C19H19ClF2N2O2/c20-16-9-13(1-3-17(16)22)15-10-14(21)2-4-18(15)24-19(25)26-11-12-5-7-23-8-6-12/h1-4,9-10,12,23H,5-8,11H2,(H,24,25)

Standard InChI Key:  GUWDPEQJYFKDCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4636528

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.82

Molecular Weight (Monoisotopic): 380.1103

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: 10.35

CX LogP: 4.47

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -1.34

References

1. Fischer O, Hofmann J, Rampp H, Kaindl J, Pratsch G, Bartuschat A, Taudte RV, Fromm MF, Hübner H, Gmeiner P, Heinrich MR..  (2020)  Regiospecific Introduction of Halogens on the 2-Aminobiphenyl Subunit Leading to Highly Potent and Selective M3 Muscarinic Acetylcholine Receptor Antagonists and Weak Inverse Agonists.,  63  (8): [PMID:32202101] [10.1021/acs.jmedchem.0c00297]

2. 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