| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4218072
Max Phase: Preclinical
Molecular Formula: C18H19FN6O3S
Molecular Weight: 418.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(N)c2cnn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1
Standard InChI: InChI=1S/C18H19FN6O3S/c1-11-22-16(20)15-10-21-25(17(15)23-11)13-6-8-24(9-7-13)18(26)12-2-4-14(5-3-12)29(19,27)28/h2-5,10,13H,6-9H2,1H3,(H2,20,22,23)
Standard InChI Key: LOCKTYLDSLKJBO-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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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: 418.45 | Molecular Weight (Monoisotopic): 418.1223 | AlogP: 1.85 | #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: 5.20 | CX LogP: 0.94 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.38 |
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):