{3-[4-(4-Ethylbenzyloxy)-3-methoxyphenyl]azetidin-1-yl}-[4-(2-hydroxyethoxy)pyridin-2-yl]-methanone

ID: ALA4437645

Chembl Id: CHEMBL4437645

Cas Number: 1255303-58-2

PubChem CID: 59634061

Max Phase: Preclinical

Molecular Formula: C27H30N2O5

Molecular Weight: 462.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCO)ccn4)C3)cc2OC)cc1

Standard InChI:  InChI=1S/C27H30N2O5/c1-3-19-4-6-20(7-5-19)18-34-25-9-8-21(14-26(25)32-2)22-16-29(17-22)27(31)24-15-23(10-11-28-24)33-13-12-30/h4-11,14-15,22,30H,3,12-13,16-18H2,1-2H3

Standard InChI Key:  KVXLTGRHKNTTMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437645

   c-Fms-IN-8

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: 462.55

Molecular Weight (Monoisotopic): 462.2155

AlogP: 3.84

#Rotatable Bonds: 10

Polar Surface Area: 81.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.49

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.64

References

1. Ikegashira K, Ikenogami T, Yamasaki T, Hase Y, Yamaguchi T, Inagaki K, Doi S, Adachi T, Koga Y, Hashimoto H..  (2019)  Discovery of a novel azetidine scaffold for colony stimulating factor-1 receptor (CSF-1R) Type II inhibitors by the use of docking models.,  29  (1): [PMID:30442420] [10.1016/j.bmcl.2018.10.051]

2. Ikegashira K, Ikenogami T, Yamasaki T, Oka T, Hase Y, Miyagawa N, Inagaki K, Kawahara I, Koga Y, Hashimoto H..  (2019)  Optimization of an azetidine series as inhibitors of colony stimulating factor-1 receptor (CSF-1R) Type II to lead to the clinical candidate JTE-952.,  29  (7): [PMID:30755337] [10.1016/j.bmcl.2019.02.006]

3. Łowicki D, Przybylski P..  (2022)  Cascade synthetic strategies opening access to medicinal-relevant aliphatic 3- and 4-membered N-heterocyclic scaffolds.,  238  [PMID:35567964] [10.1016/j.ejmech.2022.114438]

Source

Source(1):

• Scientific Literature