| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA98214
Max Phase: Preclinical
Molecular Formula: C20H20FNO4
Molecular Weight: 357.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2
Standard InChI: InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m1/s1
Standard InChI Key: RCLXAPJEFHPYEG-MSOLQXFVSA-N
Associated Targets(non-human)
Serotonin 1d (5-HT1d) receptor 65 Activities
Serotonin 1d (5-HT1d) receptor 46 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: Yes | 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: 357.38 | Molecular Weight (Monoisotopic): 357.1376 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.70 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: 0.16 |
References
| 1. Chan WN, Evans JM, Hadley MS, Herdon HJ, Jerman JC, Parsons AA, Read SJ, Stean TO, Thompson M, Upton N.. (1999) Identification of (-)-cis-6-acetyl-4S-(3-chloro-4-fluoro-benzoylamino)- 3,4-dihydro-2,2-dimethyl-2H-benzo[b]pyran-3S-ol as a potential antimigraine agent., 9 (2): [PMID:10021946] [10.1016/s0960-894x(98)00728-8] |
| 2. Chan WN, Evans JM, Hadley MS, Herdon HJ, Jerman JC, Morgan HK, Stean TO, Thompson M, Upton N, Vong AK.. (1996) Synthesis of novel trans-4-(substituted-benzamido)-3,4-dihydro-2H-benzo[b]-pyran-3-ol derivatives as potential anticonvulsant agents with a distinctive binding profile., 39 (23): [PMID:8917640] [10.1021/jm960535w] |
Source
Source(1):