{3-[4-(4-Cyclopropyl-benzyloxy)-3-methoxy-phenyl]-azetidin-1-yl}-[4-((S)-2,3-dihydroxy-propoxy)-pyridin-2-yl]-methanone

ID: ALA4467199

Chembl Id: CHEMBL4467199

PubChem CID: 59634115

Max Phase: Preclinical

Molecular Formula: C29H32N2O6

Molecular Weight: 504.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C2CN(C(=O)c3cc(OC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1

Standard InChI:  InChI=1S/C29H32N2O6/c1-35-28-12-22(8-9-27(28)37-17-19-2-4-20(5-3-19)21-6-7-21)23-14-31(15-23)29(34)26-13-25(10-11-30-26)36-18-24(33)16-32/h2-5,8-13,21,23-24,32-33H,6-7,14-18H2,1H3/t24-/m0/s1

Standard InChI Key:  GOPOFEXWEGATBC-DEOSSOPVSA-N

Alternative Forms

1. Parent:

   

   ALA4467199

   [3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[(2S)-2,3-dihydroxypropoxy]pyridin-2-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: 504.58

Molecular Weight (Monoisotopic): 504.2260

AlogP: 3.52

#Rotatable Bonds: 11

Polar Surface Area: 101.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.62

CX Basic pKa: 3.48

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -0.41

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