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ID: ALA482695
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1
Standard InChI: InChI=1S/C18H16N2O4/c21-16(9-10-18(23)24)19-14-7-4-8-15(12-14)20-17(22)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,21)(H,20,22)(H,23,24)/b10-9-
Standard InChI Key: QZLDJSBGYCTNCU-KTKRTIGZSA-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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.00 |
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):