| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792422
Max Phase: Preclinical
Molecular Formula: C22H17NO5
Molecular Weight: 375.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(C(=O)Nc2ccc(-c3ccc4c(c3)OCCO4)cc2)c1
Standard InChI: InChI=1S/C22H17NO5/c24-21(16-2-1-3-17(12-16)22(25)26)23-18-7-4-14(5-8-18)15-6-9-19-20(13-15)28-11-10-27-19/h1-9,12-13H,10-11H2,(H,23,24)(H,25,26)
Standard InChI Key: XJNJSDYURJQMRW-UHFFFAOYSA-N
Associated Targets(Human)
ORAI1/STIM1 242 Activities
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 375.38 | Molecular Weight (Monoisotopic): 375.1107 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 0.66 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -0.84 |
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):