ID: ALA343334
Max Phase: Preclinical
Molecular Formula: C25H22FNO4
Molecular Weight: 419.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2C(NC(=O)c2ccc(F)cc2)C1O
Standard InChI: InChI=1S/C25H22FNO4/c1-25(2)23(29)21(27-24(30)16-8-11-18(26)12-9-16)19-14-17(10-13-20(19)31-25)22(28)15-6-4-3-5-7-15/h3-14,21,23,29H,1-2H3,(H,27,30)
Standard InChI Key: DUZBLSGNHVRCAO-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: 419.45 | Molecular Weight (Monoisotopic): 419.1533 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| 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: 12.72 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: 0.07 |
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):