4-(2-(2-(3-(4-(4-ethylbenzyloxy)-3-methoxyphenyl)azetidine-1-carbonyl)pyridin-4-yloxy)ethyl)piperazin-2-one

ID: ALA4574414

Chembl Id: CHEMBL4574414

PubChem CID: 49805872

Max Phase: Preclinical

Molecular Formula: C31H36N4O5

Molecular Weight: 544.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCNC(=O)C5)ccn4)C3)cc2OC)cc1

Standard InChI:  InChI=1S/C31H36N4O5/c1-3-22-4-6-23(7-5-22)21-40-28-9-8-24(16-29(28)38-2)25-18-35(19-25)31(37)27-17-26(10-11-32-27)39-15-14-34-13-12-33-30(36)20-34/h4-11,16-17,25H,3,12-15,18-21H2,1-2H3,(H,33,36)

Standard InChI Key:  ACHUBYDVDMFGKW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574414

   4-[2-(2-{3-[4-(4-Ethylbenzyloxy)-3-methoxyphenyl]-azetidine-1-carbonyl}pyridin-4-yloxy)ethyl]piperazin-2-one

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: 544.65

Molecular Weight (Monoisotopic): 544.2686

AlogP: 3.28

#Rotatable Bonds: 11

Polar Surface Area: 93.23

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 5.57

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.40

Np Likeness Score: -1.00

References

1. 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]

Source

Source(1):

• Scientific Literature