| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4217380
Max Phase: Preclinical
Molecular Formula: C17H17FN6O3S
Molecular Weight: 404.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1cnn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1
Standard InChI: InChI=1S/C17H17FN6O3S/c18-28(26,27)13-3-1-11(2-4-13)17(25)23-7-5-12(6-8-23)24-16-14(9-22-24)15(19)20-10-21-16/h1-4,9-10,12H,5-8H2,(H2,19,20,21)
Standard InChI Key: AKZZVXRTBVBUTI-UHFFFAOYSA-N
Associated Targets(non-human)
cya Calmodulin-sensitive adenylate cyclase (164 Activities)
RAW264.7 (28094 Activities)
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lef Anthrax lethal factor (7585 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 |
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Properties
| Molecular Weight: 404.43 | Molecular Weight (Monoisotopic): 404.1067 | AlogP: 1.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 124.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.15 | CX LogP: 0.40 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.20 |
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):