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ID: ALA10778
Max Phase: Preclinical
Molecular Formula: C16H9F4NO2
Molecular Weight: 323.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](c1ccccc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
Standard InChI: InChI=1S/C16H9F4NO2/c1-7(8-5-3-2-4-6-8)21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-7H,1H3/t7-/m0/s1
Standard InChI Key: WZQOJDGLRKJWCO-ZETCQYMHSA-N
Associated Targets(Human)
HL-60 67320 Activities
WI-38 2654 Activities
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THP-1 11052 Activities
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Androgen Receptor 11781 Activities
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Associated Targets(non-human)
SC-3 21 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: 323.24 | Molecular Weight (Monoisotopic): 323.0569 | AlogP: 3.60 | #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: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -0.62 |
References
| 1. Niwayama S, Loh C, Turk BE, Liu JO, Miyachi H, Hashimoto Y.. (1998) Enhanced potency of perfluorinated thalidomide derivatives for inhibition of LPS-induced tumor necrosis factor-alpha production is associated with a change of mechanism of action., 8 (9): [PMID:9871710] [10.1016/s0960-894x(98)00171-1] |
| 2. 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] |
| 3. 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] |
| 4. 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):