ID: ALA3400488
Max Phase: Preclinical
Molecular Formula: C15H12ClN3OS
Molecular Weight: 317.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(=O)nc(N(C)c3ccc(Cl)cc3)sc2n1
Standard InChI: InChI=1S/C15H12ClN3OS/c1-9-3-8-12-13(20)18-15(21-14(12)17-9)19(2)11-6-4-10(16)5-7-11/h3-8H,1-2H3
Standard InChI Key: NTKMBPPCQCBAMV-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: 317.80 | Molecular Weight (Monoisotopic): 317.0390 | AlogP: 3.78 | #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: 0.79 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.57 |
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):