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

ID: ALA4526056

Chembl Id: CHEMBL4526056

PubChem CID: 49806253

Max Phase: Preclinical

Molecular Formula: C29H32N2O6

Molecular Weight: 504.58

Molecule Type: Unknown

Associated Items:

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-/m1/s1

Standard InChI Key:  GOPOFEXWEGATBC-XMMPIXPASA-N

Associated Targets(Human)

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Csf1r Macrophage colony-stimulating factor 1 receptor (491 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 504.58Molecular Weight (Monoisotopic): 504.2260AlogP: 3.52#Rotatable Bonds: 11
Polar Surface Area: 101.35Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.62CX Basic pKa: 3.48CX LogP: 2.65CX LogD: 2.65
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.41Np 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