ID: ALA3400465
Max Phase: Preclinical
Molecular Formula: C15H13N3OS
Molecular Weight: 283.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N(C)c2nc(=O)c3cccnc3s2)cc1
Standard InChI: InChI=1S/C15H13N3OS/c1-10-5-7-11(8-6-10)18(2)15-17-13(19)12-4-3-9-16-14(12)20-15/h3-9H,1-2H3
Standard InChI Key: CVXIJFQXAIJPGV-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: 283.36 | Molecular Weight (Monoisotopic): 283.0779 | AlogP: 3.13 | #Rotatable Bonds: 2 |
| 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: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: -1.54 |
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):