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ID: ALA3728468
Max Phase: Preclinical
Molecular Formula: C20H15F2N3OS
Molecular Weight: 383.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
Standard InChI: InChI=1S/C20H15F2N3OS/c1-11-8-12-10-25(2)24-16(12)9-13(11)17-6-7-18(27-17)20(26)23-19-14(21)4-3-5-15(19)22/h3-10H,1-2H3,(H,23,26)
Standard InChI Key: BPNYLSZRIKTIGX-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: 383.42 | Molecular Weight (Monoisotopic): 383.0904 | AlogP: 5.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 1.36 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.52 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):