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ID: ALA2024081
Max Phase: Preclinical
Molecular Formula: C14H16F3NO5S
Molecular Weight: 367.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)NOCC1CC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H16F3NO5S/c1-9(13(19)18-22-8-10-2-3-10)11-4-6-12(7-5-11)23-24(20,21)14(15,16)17/h4-7,9-10H,2-3,8H2,1H3,(H,18,19)/t9-/m1/s1
Standard InChI Key: SWCXKMPKLHGBFL-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: 367.35 | Molecular Weight (Monoisotopic): 367.0701 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| 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: 7.62 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -0.59 |
References
| 1. 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):