ID: ALA1644719
Chembl Id: CHEMBL1644719
PubChem CID: 53317311
Max Phase: Preclinical
Molecular Formula: C13H11N3O2S
Molecular Weight: 273.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(=O)n2nc(COc3ccccc3)sc2n1
Standard InChI: InChI=1S/C13H11N3O2S/c1-9-7-12(17)16-13(14-9)19-11(15-16)8-18-10-5-3-2-4-6-10/h2-7H,8H2,1H3
Standard InChI Key: WWHWOALNTBAMSZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.32 | Molecular Weight (Monoisotopic): 273.0572 | AlogP: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -2.23 |
| 1. Sathisha KR, Khanum SA, Chandra JN, Ayisha F, Balaji S, Marathe GK, Gopal S, Rangappa KS.. (2011) Synthesis and xanthine oxidase inhibitory activity of 7-methyl-2-(phenoxymethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one derivatives., 19 (1): [PMID:21163661] [10.1016/j.bmc.2010.11.034] |
Source(1):
