ID: ALA3400485
Max Phase: Preclinical
Molecular Formula: C13H9ClN2OS2
Molecular Weight: 308.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(c1ccc(Cl)cc1)c1nc(=O)c2sccc2s1
Standard InChI: InChI=1S/C13H9ClN2OS2/c1-16(9-4-2-8(14)3-5-9)13-15-12(17)11-10(19-13)6-7-18-11/h2-7H,1H3
Standard InChI Key: PEUOKDCAXSLJNQ-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: 308.81 | Molecular Weight (Monoisotopic): 307.9845 | AlogP: 4.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -1.89 |
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):