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ID: ALA3731651
Max Phase: Preclinical
Molecular Formula: C20H15FN2O2S
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(C)noc2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
Standard InChI: InChI=1S/C20H15FN2O2S/c1-11-9-14-12(2)23-25-17(14)10-13(11)18-7-8-19(26-18)20(24)22-16-6-4-3-5-15(16)21/h3-10H,1-2H3,(H,22,24)
Standard InChI Key: GEWKCEAVMAIXAJ-UHFFFAOYSA-N
Associated Targets(Human)
Jurkat 10389 Activities
ORAI1/STIM1 242 Activities
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Associated Targets(non-human)
ORAI1/STIM1 88 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 366.42 | Molecular Weight (Monoisotopic): 366.0838 | AlogP: 5.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 0.34 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.77 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):