| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4204818
Max Phase: Preclinical
Molecular Formula: C18H22FN3O3S
Molecular Weight: 379.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OC2CCN(Cc3ccc(S(=O)(=O)F)cc3)CC2)cc(N)n1
Standard InChI: InChI=1S/C18H22FN3O3S/c1-13-10-16(11-18(20)21-13)25-15-6-8-22(9-7-15)12-14-2-4-17(5-3-14)26(19,23)24/h2-5,10-11,15H,6-9,12H2,1H3,(H2,20,21)
Standard InChI Key: OWUVZMRMCCYRNS-UHFFFAOYSA-N
Associated Targets(non-human)
cya Calmodulin-sensitive adenylate cyclase (164 Activities)
RAW264.7 (28094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 379.46 | Molecular Weight (Monoisotopic): 379.1366 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.52 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 1.90 | CX LogD: 0.59 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -0.38 |
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):