ID: ALA342384
Max Phase: Preclinical
Molecular Formula: C20H27NO4
Molecular Weight: 345.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc2c(c1)C(NC(=O)C1CCCCC1)C(O)C(C)(C)O2
Standard InChI: InChI=1S/C20H27NO4/c1-12(22)14-9-10-16-15(11-14)17(18(23)20(2,3)25-16)21-19(24)13-7-5-4-6-8-13/h9-11,13,17-18,23H,4-8H2,1-3H3,(H,21,24)
Standard InChI Key: AZXQWCXYYSHPND-UHFFFAOYSA-N
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: 345.44 | Molecular Weight (Monoisotopic): 345.1940 | AlogP: 3.16 | #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: 12.62 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 0.41 |
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):