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ID: ALA482497
Max Phase: Preclinical
Molecular Formula: C20H16N2O6
Molecular Weight: 380.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9+,12-10+
Standard InChI Key: FTLRWRKPUWMOMS-WGDLNXRISA-N
Associated Targets(Human)
Lysophosphatidic acid receptor 4 71 Activities
Lysophosphatidic acid receptor 5 213 Activities
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Lysophosphatidic acid receptor Edg-2 779 Activities
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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: 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: 380.36 | Molecular Weight (Monoisotopic): 380.1008 | AlogP: 2.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.80 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: -4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.33 |
References
| 1. Fells JI, Tsukahara R, Fujiwara Y, Liu J, Perygin DH, Osborne DA, Tigyi G, Parrill AL.. (2008) Identification of non-lipid LPA3 antagonists by virtual screening., 16 (11): [PMID:18467108] [10.1016/j.bmc.2008.04.035] |
Source
Source(1):