| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281556
Max Phase: Preclinical
Molecular Formula: C8H6N2O3S
Molecular Weight: 210.21
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
Standard InChI: InChI=1S/C8H6N2O3S/c1-3-2-4(11)13-7-5(3)6(12)9-8(14)10-7/h2H,1H3,(H2,9,10,12,14)
Standard InChI Key: KSKVORJZAARSNB-UHFFFAOYSA-N
Associated Targets(Human)
Free fatty acid receptor 3 304 Activities
Hydroxycarboxylic acid receptor 2 1903 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 210.21 | Molecular Weight (Monoisotopic): 210.0099 | AlogP: 0.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 78.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 0.51 | CX LogD: 0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.55 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):