| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387697
Max Phase: Preclinical
Molecular Formula: C25H22N2O3
Molecular Weight: 398.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Oc1ccccc1
Standard InChI: InChI=1S/C25H22N2O3/c1-18-22(16-24(28)29)25(19-10-4-2-5-11-19)26-27(18)17-20-12-8-9-15-23(20)30-21-13-6-3-7-14-21/h2-15H,16-17H2,1H3,(H,28,29)
Standard InChI Key: ZFCGJBJHJLQNTG-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 |
|---|
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: 398.46 | Molecular Weight (Monoisotopic): 398.1630 | AlogP: 5.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 2.29 | CX LogP: 5.38 | CX LogD: 2.38 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.04 |
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):