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ID: ALA4753023
Max Phase: Preclinical
Molecular Formula: C22H16FN3O3
Molecular Weight: 389.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(F)c(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
Standard InChI: InChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-17(8-6-14)26-13-21(24-25-26)15-3-2-4-16(11-15)22(27)28/h2-13H,1H3,(H,27,28)
Standard InChI Key: XUWSASGEQPTUBD-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 |
|---|
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: 389.39 | Molecular Weight (Monoisotopic): 389.1176 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | 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):