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ID: ALA242834
Max Phase: Preclinical
Molecular Formula: C13H16F3NO5S
Molecular Weight: 355.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)ONC(=O)[C@H](C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C13H16F3NO5S/c1-8(2)21-17-12(18)9(3)10-4-6-11(7-5-10)22-23(19,20)13(14,15)16/h4-9H,1-3H3,(H,17,18)/t9-/m1/s1
Standard InChI Key: YOUMXHSKSRUJFE-SECBINFHSA-N
Associated Targets(Human)
Interleukin-8 receptor B 3491 Activities
Interleukin-8 receptors, CXCR1/CXCR2 285 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
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Plasma 10718 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: 355.33 | Molecular Weight (Monoisotopic): 355.0701 | AlogP: 2.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.56 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -0.60 |
References
| 1. Moriconi A, Cesta MC, Cervellera MN, Aramini A, Coniglio S, Colagioia S, Beccari AR, Bizzarri C, Cavicchia MR, Locati M, Galliera E, Di Benedetto P, Vigilante P, Bertini R, Allegretti M.. (2007) Design of noncompetitive interleukin-8 inhibitors acting on CXCR1 and CXCR2., 50 (17): [PMID:17665889] [10.1021/jm061469t] |
| 2. Moriconi A, Bigogno C, Bianchini G, Caligiuri A, Resconi A, Dondio MG, D'Anniballe G, Allegretti M.. (2011) Aryltriflates as a Neglected Moiety in Medicinal Chemistry: A Case Study from a Lead Optimization of CXCL8 Inhibitors., 2 (10): [PMID:24900265] [10.1021/ml2001533] |
Source
Source(1):