| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4204524
Max Phase: Preclinical
Molecular Formula: C12H11FN2O3S
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(OCc2ccc(S(=O)(=O)F)cc2)ccn1
Standard InChI: InChI=1S/C12H11FN2O3S/c13-19(16,17)11-3-1-9(2-4-11)8-18-10-5-6-15-12(14)7-10/h1-7H,8H2,(H2,14,15)
Standard InChI Key: PTFZEEGKHOYIOF-UHFFFAOYSA-N
Associated Targets(non-human)
cya Calmodulin-sensitive adenylate cyclase (164 Activities)
RAW264.7 (28094 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: 282.30 | Molecular Weight (Monoisotopic): 282.0474 | AlogP: 1.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.75 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -0.02 |
References
| 1. Jiao GS, Kim S, Moayeri M, Thai A, Cregar-Hernandez L, McKasson L, O'Malley S, Leppla SH, Johnson AT.. (2018) Small molecule inhibitors of anthrax edema factor., 28 (2): [PMID:29198864] [10.1016/j.bmcl.2017.11.040] |
Source
Source(1):