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ID: ALA3727989
Max Phase: Preclinical
Molecular Formula: C20H16ClN3OS
Molecular Weight: 381.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2ccccc2Cl)s1
Standard InChI: InChI=1S/C20H16ClN3OS/c1-12-9-13-11-24(2)23-17(13)10-14(12)18-7-8-19(26-18)20(25)22-16-6-4-3-5-15(16)21/h3-11H,1-2H3,(H,22,25)
Standard InChI Key: QMHJZOAUIUNANF-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: 381.89 | Molecular Weight (Monoisotopic): 381.0703 | AlogP: 5.52 | #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: 13.96 | CX Basic pKa: 1.36 | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.64 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):