| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA342656
Max Phase: Preclinical
Molecular Formula: C20H17F6NO3
Molecular Weight: 433.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O
Standard InChI: InChI=1S/C20H17F6NO3/c1-18(2)16(28)15(27-17(29)10-3-6-12(21)7-4-10)13-9-11(5-8-14(13)30-18)19(22,23)20(24,25)26/h3-9,15-16,28H,1-2H3,(H,27,29)/t15-,16+/m0/s1
Standard InChI Key: CLMSNNJYGHOESW-JKSUJKDBSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 433.35 | Molecular Weight (Monoisotopic): 433.1113 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.38 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: 0.03 |
References
| 1. 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):