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ID: ALA37162
Max Phase: Preclinical
Molecular Formula: C20H11F4NO2
Molecular Weight: 373.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cccc2ccccc12)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
Standard InChI: InChI=1S/C20H11F4NO2/c1-9(11-8-4-6-10-5-2-3-7-12(10)11)25-19(26)13-14(20(25)27)16(22)18(24)17(23)15(13)21/h2-9H,1H3/t9-/m1/s1
Standard InChI Key: IMUGXJFOMQCMRN-SECBINFHSA-N
Associated Targets(Human)
HL-60 67320 Activities
WI-38 2654 Activities
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Androgen Receptor 11781 Activities
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Associated Targets(non-human)
SC-3 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 373.31 | Molecular Weight (Monoisotopic): 373.0726 | AlogP: 4.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -0.55 |
References
| 1. Miyachi H, Azuma A, Kitamoto T, Hayashi K, Kato S, Koga M, Sato B, Hashimoto Y. (1997) Potent novel nonsteroidal androgen antagonists with a phthalimide skeleton, 7 (11): [10.1016/S0960-894X(97)00249-7] |
| 2. Miyachi H, Azuma A, Hioki E, Iwasaki S, Hashimoto Y. (1996) Enantio-dependence of inducer-specific bidirectional regulation of tumor necrosis factor (TNF)-alpha production: Potent TNF- production inhibitors, 6 (19): [10.1016/0960-894X(96)00409-X] |
| 3. Miyachi H, Azuma A, Ogasawara A, Uchimura E, Watanabe N, Kobayashi Y, Kato F, Kato M, Hashimoto Y.. (1997) Novel biological response modifiers: phthalimides with tumor necrosis factor-alpha production-regulating activity., 40 (18): [PMID:9288167] [10.1021/jm970109q] |
Source
Source(1):