| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA344203
Max Phase: Preclinical
Molecular Formula: C24H22FNO5S
Molecular Weight: 455.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2C(NC(=O)c2ccc(F)cc2)C1O
Standard InChI: InChI=1S/C24H22FNO5S/c1-24(2)22(27)21(26-23(28)15-8-10-16(25)11-9-15)19-14-18(12-13-20(19)31-24)32(29,30)17-6-4-3-5-7-17/h3-14,21-22,27H,1-2H3,(H,26,28)
Standard InChI Key: MNHSKPTYDJCZFV-UHFFFAOYSA-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: 455.51 | Molecular Weight (Monoisotopic): 455.1203 | AlogP: 3.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -0.44 |
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):