| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4217363
Max Phase: Preclinical
Molecular Formula: C16H16FN3O4S
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(O[C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)C2)ccn1
Standard InChI: InChI=1S/C16H16FN3O4S/c17-25(22,23)14-3-1-11(2-4-14)16(21)20-8-6-13(10-20)24-12-5-7-19-15(18)9-12/h1-5,7,9,13H,6,8,10H2,(H2,18,19)/t13-/m1/s1
Standard InChI Key: GUTDTBSNSLVORP-CYBMUJFWSA-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 |
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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: 365.39 | Molecular Weight (Monoisotopic): 365.0846 | AlogP: 1.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 1.07 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.56 |
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):