| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267785
Max Phase: Preclinical
Molecular Formula: C13H14ClN3O4S
Molecular Weight: 343.79
Associated Items:
Representations
Canonical SMILES: NC(=O)CSc1nc(=O)c2c(CCCCCl)cc(=O)oc2[nH]1
Standard InChI: InChI=1S/C13H14ClN3O4S/c14-4-2-1-3-7-5-9(19)21-12-10(7)11(20)16-13(17-12)22-6-8(15)18/h5H,1-4,6H2,(H2,15,18)(H,16,17,20)
Standard InChI Key: BAPLLKKVCDZZQY-UHFFFAOYSA-N
Associated Targets(Human)
Hydroxycarboxylic acid receptor 2 1903 Activities
Molecule Features
| Natural Product: No | 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: 343.79 | Molecular Weight (Monoisotopic): 343.0394 | AlogP: 1.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.05 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.14 | CX Basic pKa: | CX LogP: 0.61 | CX LogD: -0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: -0.87 |
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):