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ID: ALA4209678
Max Phase: Preclinical
Molecular Formula: C17H18FN3O4S
Molecular Weight: 379.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(OC2CCN(C(=O)c3ccc(S(=O)(=O)F)cc3)CC2)ccn1
Standard InChI: InChI=1S/C17H18FN3O4S/c18-26(23,24)15-3-1-12(2-4-15)17(22)21-9-6-13(7-10-21)25-14-5-8-20-16(19)11-14/h1-5,8,11,13H,6-7,9-10H2,(H2,19,20)
Standard InChI Key: JZCRDRWTEAZDJD-UHFFFAOYSA-N
Associated Targets(non-human)
cya Calmodulin-sensitive adenylate cyclase (164 Activities)
RAW264.7 (28094 Activities)
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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: 379.41 | Molecular Weight (Monoisotopic): 379.1002 | AlogP: 2.01 | #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: 8.14 | CX LogP: 1.13 | CX LogD: 0.39 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.36 |
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):