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ID: ALA37162
PubChem CID: 12043696
Max Phase: Preclinical
Molecular Formula: C20H11F4NO2
Molecular Weight: 373.31
Molecule Type: Small molecule
Associated Items:
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
Molfile:
RDKit 2D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.2208 -1.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -3.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -3.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 0.1083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -0.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 -2.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.8292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 5 1 0 4 1 1 0 5 1 1 0 6 3 1 0 7 2 1 0 8 7 2 0 9 6 2 0 10 1 1 1 11 10 1 0 12 11 1 0 13 5 2 0 14 4 2 0 15 7 1 0 16 6 1 0 17 9 1 0 18 8 1 0 19 12 1 0 20 10 1 0 21 11 2 0 22 12 2 0 23 21 1 0 24 23 2 0 25 19 2 0 26 22 1 0 27 26 2 0 10 28 1 6 2 3 2 0 8 9 1 0 24 19 1 0 27 25 1 0 M END
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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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 |
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: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
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 |
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] |
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