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ID: ALA4208943
Max Phase: Preclinical
Molecular Formula: C15H16FN3O4S
Molecular Weight: 353.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(OCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)ccn1
Standard InChI: InChI=1S/C15H16FN3O4S/c16-24(21,22)13-4-2-11(3-5-13)15(20)19-7-1-9-23-12-6-8-18-14(17)10-12/h2-6,8,10H,1,7,9H2,(H2,17,18)(H,19,20)
Standard InChI Key: OUEDRONOCICJBQ-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: 353.38 | Molecular Weight (Monoisotopic): 353.0846 | AlogP: 1.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 8.17 | CX LogP: 0.96 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.48 |
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):