ID: ALA3400475
Max Phase: Preclinical
Molecular Formula: C15H11N3O3S
Molecular Weight: 313.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(C(=O)O)cc1)c1nc(=O)c2cccnc2s1
Standard InChI: InChI=1S/C15H11N3O3S/c1-18(10-6-4-9(5-7-10)14(20)21)15-17-12(19)11-3-2-8-16-13(11)22-15/h2-8H,1H3,(H,20,21)
Standard InChI Key: SQQOMFLMKGLTCS-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: 313.34 | Molecular Weight (Monoisotopic): 313.0521 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.39 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.59 | CX Basic pKa: 0.01 | CX LogP: 2.60 | CX LogD: -0.14 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.22 |
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):