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ID: ALA4794288
Max Phase: Preclinical
Molecular Formula: C23H19N3O4
Molecular Weight: 401.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1OC
Standard InChI: InChI=1S/C23H19N3O4/c1-29-21-8-4-7-19(22(21)30-2)15-9-11-16(12-10-15)20-14-26(25-24-20)18-6-3-5-17(13-18)23(27)28/h3-14H,1-2H3,(H,27,28)
Standard InChI Key: QPWUHCMOWIKXGH-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 |
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Properties
| Molecular Weight: 401.42 | Molecular Weight (Monoisotopic): 401.1376 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.47 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.93 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.00 |
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):