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ID: ALA4750981
Max Phase: Preclinical
Molecular Formula: C23H17N3O4
Molecular Weight: 399.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1
Standard InChI: InChI=1S/C23H17N3O4/c27-23(28)18-3-1-2-17(12-18)20-14-26(25-24-20)19-7-4-15(5-8-19)16-6-9-21-22(13-16)30-11-10-29-21/h1-9,12-14H,10-11H2,(H,27,28)
Standard InChI Key: WEYBKUJHNIGCDR-UHFFFAOYSA-N
Associated Targets(Human)
ORAI1/STIM1 242 Activities
HEK293 82097 Activities
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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 |
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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: 399.41 | Molecular Weight (Monoisotopic): 399.1219 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| 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: 3.94 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 1.34 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.18 |
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):