ID: ALA3400481
Max Phase: Preclinical
Molecular Formula: C17H17N3O3S
Molecular Weight: 343.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(c1ccc(OC)c(OC)c1)c1nc(=O)c2cccnc2s1
Standard InChI: InChI=1S/C17H17N3O3S/c1-4-20(11-7-8-13(22-2)14(10-11)23-3)17-19-15(21)12-6-5-9-18-16(12)24-17/h5-10H,4H2,1-3H3
Standard InChI Key: JVKJYXSCGUONFK-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: 343.41 | Molecular Weight (Monoisotopic): 343.0991 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.55 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.01 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.23 |
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):