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ID: ALA3729101
Max Phase: Preclinical
Molecular Formula: C19H12F2N2OS2
Molecular Weight: 386.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1
Standard InChI: InChI=1S/C19H12F2N2OS2/c1-10-7-17-14(22-9-25-17)8-11(10)15-5-6-16(26-15)19(24)23-18-12(20)3-2-4-13(18)21/h2-9H,1H3,(H,23,24)
Standard InChI Key: LWIUQSIQOBEIHH-UHFFFAOYSA-N
Associated Targets(Human)
Jurkat 10389 Activities
ORAI1/STIM1 242 Activities
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Associated Targets(non-human)
ORAI1/STIM1 88 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 386.45 | Molecular Weight (Monoisotopic): 386.0359 | AlogP: 5.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 2.33 | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.78 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):