(4-(2-((3S,4R)-3,4-dihydroxypyrrolidin-1-yl)ethoxy)pyridin-2-yl)(3-(4-(4-ethylbenzyloxy)-3-methoxyphenyl)azetidin-1-yl)methanone

ID: ALA4460662

Chembl Id: CHEMBL4460662

PubChem CID: 49806128

Max Phase: Preclinical

Molecular Formula: C31H37N3O6

Molecular Weight: 547.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5C[C@@H](O)[C@@H](O)C5)ccn4)C3)cc2OC)cc1

Standard InChI:  InChI=1S/C31H37N3O6/c1-3-21-4-6-22(7-5-21)20-40-29-9-8-23(14-30(29)38-2)24-16-34(17-24)31(37)26-15-25(10-11-32-26)39-13-12-33-18-27(35)28(36)19-33/h4-11,14-15,24,27-28,35-36H,3,12-13,16-20H2,1-2H3/t27-,28+

Standard InChI Key:  GGOSNMGBIHDZJE-HNRBIFIRSA-N

Alternative Forms

1. Parent:

   

   ALA4460662

   [4-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]pyridin-2-yl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone

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: 547.65

Molecular Weight (Monoisotopic): 547.2682

AlogP: 2.89

#Rotatable Bonds: 11

Polar Surface Area: 104.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa: 7.56

CX LogP: 2.74

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -0.72

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