ID: ALA4644670

Max Phase: Preclinical

Molecular Formula: C20H22N2O2

Molecular Weight: 322.41

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccccc1-c1ccccc1)O[C@H]1CN2CCC1CC2

Standard InChI:  InChI=1S/C20H22N2O2/c23-20(24-19-14-22-12-10-16(19)11-13-22)21-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-9,16,19H,10-14H2,(H,21,23)/t19-/m0/s1

Standard InChI Key:  UVVAXSWZJPKXLR-IBGZPJMESA-N

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

Properties

Molecular Weight: 322.41

Molecular Weight (Monoisotopic): 322.1681

AlogP: 4.00

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa: 9.01

CX LogP: 3.85

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.93

Np Likeness Score: -0.33

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]

Source

Source(1):

• Scientific Literature