| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4207125
Max Phase: Preclinical
Molecular Formula: C15H18FN3O3S
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(OCCCNCc2ccc(S(=O)(=O)F)cc2)ccn1
Standard InChI: InChI=1S/C15H18FN3O3S/c16-23(20,21)14-4-2-12(3-5-14)11-18-7-1-9-22-13-6-8-19-15(17)10-13/h2-6,8,10,18H,1,7,9,11H2,(H2,17,19)
Standard InChI Key: ACXPNANZFJLCTM-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: 339.39 | Molecular Weight (Monoisotopic): 339.1053 | AlogP: 1.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.31 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 1.44 | CX LogD: -0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -0.31 |
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):