| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2385114
Max Phase: Preclinical
Molecular Formula: C19H18N2O5S
Molecular Weight: 386.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)O)c(=O)[nH]n1Cc1ccccc1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C19H18N2O5S/c1-13-16(11-18(22)23)19(24)20-21(13)12-14-7-5-6-10-17(14)27(25,26)15-8-3-2-4-9-15/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)
Standard InChI Key: VYGBUYKFDBCDJZ-UHFFFAOYSA-N
Associated Targets(Human)
Thromboxane A2 receptor 5717 Activities
Prostanoid DP receptor 1356 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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G protein-coupled receptor 44 4688 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 386.43 | Molecular Weight (Monoisotopic): 386.0936 | AlogP: 1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.23 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: -1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -0.99 |
References
| 1. Andrés M, Bravo M, Buil MA, Calbet M, Castro J, Domènech T, Eichhorn P, Ferrer M, Gómez E, Lehner MD, Moreno I, Roberts RS, Sevilla S.. (2013) 2-(1H-Pyrazol-4-yl)acetic acids as CRTh2 antagonists., 23 (11): [PMID:23601708] [10.1016/j.bmcl.2013.03.093] |
Source
Source(1):