ID: ALA4169671
Chembl Id: CHEMBL4169671
Cas Number: 1672666-80-6
PubChem CID: 117947141
Max Phase: Preclinical
Molecular Formula: C17H13F2NO4S
Molecular Weight: 365.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)C2
Standard InChI: InChI=1S/C17H13F2NO4S/c1-25(22,23)15-3-2-14(12-7-13(19)17(21)16(12)15)24-11-5-9(8-20)4-10(18)6-11/h2-6,13,17,21H,7H2,1H3/t13-,17-/m1/s1
Standard InChI Key: GTHLUQQEKIJSME-CXAGYDPISA-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 |
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| Molecular Weight: 365.36 | Molecular Weight (Monoisotopic): 365.0533 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.72 | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: -0.87 |
| 1. Wehn PM, Rizzi JP, Dixon DD, Grina JA, Schlachter ST, Wang B, Xu R, Yang H, Du X, Han G, Wang K, Cao Z, Cheng T, Czerwinski RM, Goggin BS, Huang H, Halfmann MM, Maddie MA, Morton EL, Olive SR, Tan H, Xie S, Wong T, Josey JA, Wallace EM.. (2018) Design and Activity of Specific Hypoxia-Inducible Factor-2α (HIF-2α) Inhibitors for the Treatment of Clear Cell Renal Cell Carcinoma: Discovery of Clinical Candidate ( S)-3-((2,2-Difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1 H-inden-4-yl)oxy)-5-fluorobenzonitrile (PT2385)., 61 (21): [PMID:30289716] [10.1021/acs.jmedchem.8b01196] |
| 2. Xu R, Wang K, Rizzi JP, Huang H, Grina JA, Schlachter ST, Wang B, Wehn PM, Yang H, Dixon DD, Czerwinski RM, Du X, Ged EL, Han G, Tan H, Wong T, Xie S, Josey JA, Wallace EM.. (2019) 3-[(1S,2S,3R)-2,3-Difluoro-1-hydroxy-7-methylsulfonylindan-4-yl]oxy-5-fluorobenzonitrile (PT2977), a Hypoxia-Inducible Factor 2α (HIF-2α) Inhibitor for the Treatment of Clear Cell Renal Cell Carcinoma., 62 (15): [PMID:31282155] [10.1021/acs.jmedchem.9b00719] |
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