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Compounds
ALA4555993

{3-[4-(4-Cyclopropylbenzyloxy)-3-methoxyphenyl]-azetidin-1-yl}-[4-((R)-2,3-dihydroxypropoxymethyl)pyridin-2-yl]-methanone

ID: ALA4555993

Chembl Id: CHEMBL4555993

PubChem CID: 49805998

Max Phase: Preclinical

Molecular Formula: C30H34N2O6

Molecular Weight: 518.61

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m1/s1

Standard InChI Key: LTTJGQBDGMNWHJ-AREMUKBSSA-N

Alternative Forms

Parent:

ALA4555993
[3-[4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-[4-[[(2R)-2,3-dihydroxypropoxy]methyl]pyridin-2-yl]methanone

Associated Targets(Human)

CSF1R Tclin Macrophage colony stimulating factor receptor (5179 Activities)

Discover Target: CSF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Csf1r Macrophage colony-stimulating factor 1 receptor (491 Activities)

Discover Target: Csf1r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 518.61	Molecular Weight (Monoisotopic): 518.2417	AlogP: 3.66	#Rotatable Bonds: 12
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: 13.64	CX Basic pKa: 1.96	CX LogP: 2.69	CX LogD: 2.69
Aromatic Rings: 3	Heavy Atoms: 38	QED Weighted: 0.38	Np Likeness Score: -0.40

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