| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280954
Max Phase: Preclinical
Molecular Formula: C19H17ClN2O5S
Molecular Weight: 420.87
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc(=O)c2c(CCCCCl)cc(=O)oc2[nH]1)Oc1ccccc1
Standard InChI: InChI=1S/C19H17ClN2O5S/c20-9-5-4-6-12-10-14(23)27-18-16(12)17(25)21-19(22-18)28-11-15(24)26-13-7-2-1-3-8-13/h1-3,7-8,10H,4-6,9,11H2,(H,21,22,25)
Standard InChI Key: HCEKLYIZXNAZCJ-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: 420.87 | Molecular Weight (Monoisotopic): 420.0547 | AlogP: 3.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.26 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.13 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.15 | Np Likeness Score: -0.76 |
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):