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ID: ALA3727938
Max Phase: Preclinical
Molecular Formula: C18H9ClF2N2OS2
Molecular Weight: 406.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(F)cccc1F)c1ccc(-c2cc3scnc3cc2Cl)s1
Standard InChI: InChI=1S/C18H9ClF2N2OS2/c19-10-7-13-16(25-8-22-13)6-9(10)14-4-5-15(26-14)18(24)23-17-11(20)2-1-3-12(17)21/h1-8H,(H,23,24)
Standard InChI Key: BPMPEFMAQOLROE-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: 406.87 | Molecular Weight (Monoisotopic): 405.9813 | AlogP: 6.21 | #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: 12.66 | CX Basic pKa: 1.99 | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -1.94 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):