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ID: ALA3728704
Max Phase: Preclinical
Molecular Formula: C19H12ClFN2O2S
Molecular Weight: 386.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4F)s3)cc2o1
Standard InChI: InChI=1S/C19H12ClFN2O2S/c1-10-22-15-9-12(20)11(8-16(15)25-10)17-6-7-18(26-17)19(24)23-14-5-3-2-4-13(14)21/h2-9H,1H3,(H,23,24)
Standard InChI Key: DKYBVDJELINRIP-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: 386.84 | Molecular Weight (Monoisotopic): 386.0292 | AlogP: 5.91 | #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: 13.52 | CX Basic pKa: 0.71 | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.91 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):