| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275861
Max Phase: Preclinical
Molecular Formula: C11H11ClN2O3S
Molecular Weight: 286.74
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCCCCl)c2c(=O)[nH]c(=S)[nH]c2o1
Standard InChI: InChI=1S/C11H11ClN2O3S/c12-4-2-1-3-6-5-7(15)17-10-8(6)9(16)13-11(18)14-10/h5H,1-4H2,(H2,13,14,16,18)
Standard InChI Key: MPGUIRLUDNXCFU-UHFFFAOYSA-N
Associated Targets(Human)
Free fatty acid receptor 2 545 Activities
Free fatty acid receptor 3 304 Activities
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Hydroxycarboxylic acid receptor 2 1903 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 286.74 | Molecular Weight (Monoisotopic): 286.0179 | AlogP: 2.10 | #Rotatable Bonds: 4 |
| 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: 1.76 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: -0.24 |
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):