ID: ALA3400476
Max Phase: Preclinical
Molecular Formula: C20H21N3OS
Molecular Weight: 351.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(C2CCCCC2)cc1)c1nc(=O)c2cccnc2s1
Standard InChI: InChI=1S/C20H21N3OS/c1-23(20-22-18(24)17-8-5-13-21-19(17)25-20)16-11-9-15(10-12-16)14-6-3-2-4-7-14/h5,8-14H,2-4,6-7H2,1H3
Standard InChI Key: JNSVQSHRCRFEGF-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: 351.48 | Molecular Weight (Monoisotopic): 351.1405 | AlogP: 4.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.01 | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.10 |
References
| 1. Inami H, Shishikura J, Yasunaga T, Ohno K, Yamashita H, Kato K, Sakamoto S.. (2015) Synthesis, structure-activity relationships, and anticonvulsant activities of 2-amino-4H-pyrido[3,2-e][1,3]thiazin-4-one derivatives as orally active AMPA receptor antagonists., 23 (8): [PMID:25792143] [10.1016/j.bmc.2015.02.033] |
Source
Source(1):