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ID: ALA5208075
Max Phase: Preclinical
Molecular Formula: C18H15Cl2N3O4
Molecular Weight: 408.24
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc(-c2ccc(OCC(N)=O)cc2O)c1Oc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C18H15Cl2N3O4/c1-9-18(27-15-5-2-10(19)6-13(15)20)17(23-22-9)12-4-3-11(7-14(12)24)26-8-16(21)25/h2-7,24H,8H2,1H3,(H2,21,25)(H,22,23)
Standard InChI Key: PKAHQWXNYWRKGW-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-2 779 Activities
Lysophosphatidic acid receptor Edg-4 418 Activities
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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: 408.24 | Molecular Weight (Monoisotopic): 407.0440 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.25 | CX Basic pKa: 1.88 | CX LogP: 3.43 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.15 |
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):