| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA137864
Max Phase: Preclinical
Molecular Formula: C18H17FN2O5
Molecular Weight: 360.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2ccc([N+](=O)[O-])cc2C(NC(=O)c2ccc(F)cc2)C1O
Standard InChI: InChI=1S/C18H17FN2O5/c1-18(2)16(22)15(20-17(23)10-3-5-11(19)6-4-10)13-9-12(21(24)25)7-8-14(13)26-18/h3-9,15-16,22H,1-2H3,(H,20,23)
Standard InChI Key: MBWWQPBRAYWCEQ-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: 360.34 | Molecular Weight (Monoisotopic): 360.1121 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.32 |
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):