ID: ALA257590
Chembl Id: CHEMBL257590
PubChem CID: 44237012
Max Phase: Preclinical
Molecular Formula: C16H16F3N3O2S
Molecular Weight: 371.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)14-7-4-8-20-15(14)21-9-11-22(12-10-21)25(23,24)13-5-2-1-3-6-13/h1-8H,9-12H2
Standard InChI Key: RNOYTDIICXQMFU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 371.38 | Molecular Weight (Monoisotopic): 371.0915 | AlogP: 2.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.47 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -2.05 |
| 1. Sun D, Wang Z, Di Y, Jaen JC, Labelle M, Ma J, Miao S, Sudom A, Tang L, Tomooka CS, Tu H, Ursu S, Walker N, Yan X, Ye Q, Powers JP.. (2008) Discovery and initial SAR of arylsulfonylpiperazine inhibitors of 11beta-hydroxysteroid dehydrogenase type 1 (11beta-HSD1)., 18 (12): [PMID:18511278] [10.1016/j.bmcl.2008.05.025] |
| 2. Ye YL, Zhou Z, Zou HJ, Shen Y, Xu TF, Tang J, Yin HZ, Chen ML, Leng Y, Shen JH.. (2009) Discovery of novel dual functional agent as PPARgamma agonist and 11beta-HSD1 inhibitor for the treatment of diabetes., 17 (15): [PMID:19574056] [10.1016/j.bmc.2009.05.082] |
| 3. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z.. (2020) Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development., 191 [PMID:32088493] [10.1016/j.ejmech.2020.112134] |
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