ID: ALA4172741

Max Phase: Preclinical

Molecular Formula: C25H22F3N5O4

Molecular Weight: 513.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCCC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F

Standard InChI: InChI=1S/C25H22F3N5O4/c1-3-5-15(2)37-24(36)20-13-29-33(22(20)25(26,27)28)19-10-8-18(9-11-19)32-14-21(30-31-32)16-6-4-7-17(12-16)23(34)35/h4,6-15H,3,5H2,1-2H3,(H,34,35)

Standard InChI Key: ZAJXAJYMOCWUGX-UHFFFAOYSA-N

Associated Targets(Human)

Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 72 Activities

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

Vanilloid receptor 8273 Activities

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

Transient receptor potential cation channel subfamily M member 8 1168 Activities

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

Associated Targets(non-human)

Transient receptor potential cation channel subfamily V member 1 45 Activities

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

Transient receptor potential cation channel subfamily M member 8 202 Activities

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

Mus musculus 284745 Activities

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 513.48	Molecular Weight (Monoisotopic): 513.1624	AlogP: 5.18	#Rotatable Bonds: 8
Polar Surface Area: 112.13	Molecular Species: ACID	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.94	CX Basic pKa: 0.08	CX LogP: 6.00	CX LogD: 2.80
Aromatic Rings: 4	Heavy Atoms: 37	QED Weighted: 0.32	Np Likeness Score: -1.45

References

1. Riva B, Griglio A, Serafini M, Cordero-Sanchez C, Aprile S, Di Paola R, Gugliandolo E, Alansary D, Biocotino I, Lim D, Grosa G, Galli U, Niemeyer B, Sorba G, Canonico PL, Cuzzocrea S, Genazzani AA, Pirali T.. (2018) Pyrtriazoles, a Novel Class of Store-Operated Calcium Entry Modulators: Discovery, Biological Profiling, and in Vivo Proof-of-Concept Efficacy in Acute Pancreatitis., 61 (21): [PMID:30347159] [10.1021/acs.jmedchem.8b01512]
2. Serafini M,Cordero-Sanchez C,Di Paola R,Bhela IP,Aprile S,Purghè B,Fusco R,Cuzzocrea S,Genazzani AA,Riva B,Pirali T. (2020) Store-Operated Calcium Entry as a Therapeutic Target in Acute Pancreatitis: Discovery and Development of Drug-Like SOCE Inhibitors., 63 (23): [PMID:33253576] [10.1021/acs.jmedchem.0c01305]
3. Aprile S,Riva B,Bhela IP,Cordero-Sanchez C,Avino G,Genazzani AA,Serafini M,Pirali T. (2021) 1,2,4-Oxadiazole-Bearing Pyrazoles as Metabolically Stable Modulators of Store-Operated Calcium Entry., 12 (4.0): [PMID:33854704] [10.1021/acsmedchemlett.1c00034]