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ID: ALA5191342
Max Phase: Preclinical
Molecular Formula: C18H14F2N6O3
Molecular Weight: 400.35
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc(-c2ccc(OCc3nnn[nH]3)cc2O)c1Oc1ccc(F)cc1F
Standard InChI: InChI=1S/C18H14F2N6O3/c1-9-18(29-15-5-2-10(19)6-13(15)20)17(24-21-9)12-4-3-11(7-14(12)27)28-8-16-22-25-26-23-16/h2-7,27H,8H2,1H3,(H,21,24)(H,22,23,25,26)
Standard InChI Key: GYPNPAAEUMNCFQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 Activities
Lysophosphatidic acid receptor Edg-4 418 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Lysophosphatidic acid receptor Edg-7 471 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: 400.35 | Molecular Weight (Monoisotopic): 400.1095 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.83 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: 1.88 | CX LogP: 2.80 | CX LogD: 1.22 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.54 |
References
| 1. Khiar-Fernández N, Zian D, Vázquez-Villa H, Martínez RF, Escobar-Peña A, Foronda-Sainz R, Ray M, Puigdomenech-Poch M, Cincilla G, Sánchez-Martínez M, Kihara Y, Chun J, López-Vales R, López-Rodríguez ML, Ortega-Gutiérrez S.. (2022) Novel Antagonist of the Type 2 Lysophosphatidic Acid Receptor (LPA2), UCM-14216, Ameliorates Spinal Cord Injury in Mice., 65 (16.0): [PMID:35948083] [10.1021/acs.jmedchem.2c00046] |
Source
Source(1):