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ID: ALA3732114
Max Phase: Preclinical
Molecular Formula: C18H10Cl2N2OS2
Molecular Weight: 405.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1Cl)c1ccc(-c2cc3scnc3cc2Cl)s1
Standard InChI: InChI=1S/C18H10Cl2N2OS2/c19-11-3-1-2-4-13(11)22-18(23)16-6-5-15(25-16)10-7-17-14(8-12(10)20)21-9-24-17/h1-9H,(H,22,23)
Standard InChI Key: IZJNQHNFNWKYND-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: 405.33 | Molecular Weight (Monoisotopic): 403.9612 | AlogP: 6.58 | #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: 13.89 | CX Basic pKa: 1.99 | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -1.92 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):