| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA245895
Max Phase: Preclinical
Molecular Formula: C25H24ClNO4S
Molecular Weight: 469.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(OC(=O)Nc1ccccc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl
Standard InChI: InChI=1S/C25H24ClNO4S/c1-17(20-6-2-4-8-22(20)26)31-25(30)27-23-9-5-3-7-21(23)19-12-10-18(11-13-19)16-32-15-14-24(28)29/h2-13,17H,14-16H2,1H3,(H,27,30)(H,28,29)
Standard InChI Key: AVXXLUPPYOJIOV-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 Activities
Associated Targets(non-human)
Lysophosphatidic acid receptor Edg-2 62 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: 469.99 | Molecular Weight (Monoisotopic): 469.1115 | AlogP: 7.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.73 | CX Basic pKa: | CX LogP: 6.70 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.05 |
References
| 1. Yamamoto T, Fujita K, Asari S, Chiba A, Kataba Y, Ohsumi K, Ohmuta N, Iida Y, Ijichi C, Iwayama S, Fukuchi N, Shoji M.. (2007) Synthesis and evaluation of isoxazole derivatives as lysophosphatidic acid (LPA) antagonists., 17 (13): [PMID:17467986] [10.1016/j.bmcl.2007.04.024] |
Source
Source(1):