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ID: ALA3727611
Max Phase: Preclinical
Molecular Formula: C18H13F2N5O2S
Molecular Weight: 401.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2cc(-c3ccc(C(=O)Nc4c(F)cccc4F)s3)n(C)n2)no1
Standard InChI: InChI=1S/C18H13F2N5O2S/c1-9-21-17(24-27-9)12-8-13(25(2)23-12)14-6-7-15(28-14)18(26)22-16-10(19)4-3-5-11(16)20/h3-8H,1-2H3,(H,22,26)
Standard InChI Key: JEUFZNLGKWYQKO-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: 401.40 | Molecular Weight (Monoisotopic): 401.0758 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -2.18 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):