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ID: ALA483303
Max Phase: Preclinical
Molecular Formula: C17H16O5S
Molecular Weight: 332.38
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-18749
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1
Standard InChI: InChI=1S/C17H16O5S/c1-2-22-17(18)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(19,20)21/h3-12H,2H2,1H3,(H,19,20,21)/b4-3+
Standard InChI Key: NRRCVYNRSGAPOK-ONEGZZNKSA-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: 332.38 | Molecular Weight (Monoisotopic): 332.0718 | AlogP: 3.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.14 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.32 |
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):