| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787568
Max Phase: Preclinical
Molecular Formula: C21H18N4O2
Molecular Weight: 358.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(-c2ccc(-n3cc(-c4cccnc4)nn3)cc2)c1
Standard InChI: InChI=1S/C21H18N4O2/c1-26-18-9-10-21(27-2)19(12-18)15-5-7-17(8-6-15)25-14-20(23-24-25)16-4-3-11-22-13-16/h3-14H,1-2H3
Standard InChI Key: JUOOKMXPMCKVAM-UHFFFAOYSA-N
Associated Targets(Human)
ORAI1/STIM1 242 Activities
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 |
|---|
Properties
| Molecular Weight: 358.40 | Molecular Weight (Monoisotopic): 358.1430 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.07 | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.40 |
References
| 1. 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] |
Source
Source(1):