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ID: ALA3728875
Max Phase: Preclinical
Molecular Formula: C19H13ClN2OS2
Molecular Weight: 384.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2scnc2cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
Standard InChI: InChI=1S/C19H13ClN2OS2/c1-11-8-18-15(21-10-24-18)9-12(11)16-6-7-17(25-16)19(23)22-14-5-3-2-4-13(14)20/h2-10H,1H3,(H,22,23)
Standard InChI Key: FDNBETUOBSTQCR-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: 384.91 | Molecular Weight (Monoisotopic): 384.0158 | AlogP: 6.24 | #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: 13.96 | CX Basic pKa: 2.33 | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.91 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):