| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA594665
Max Phase: Preclinical
Molecular Formula: C22H14N2O8
Molecular Weight: 434.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
Standard InChI: InChI=1S/C22H14N2O8/c25-20(26)12-31-15-6-4-13(5-7-15)23-21(27)18-9-8-17(11-19(18)22(23)28)32-16-3-1-2-14(10-16)24(29)30/h1-11H,12H2,(H,25,26)
Standard InChI Key: XVOFSSVDBVXAGX-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-7 471 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 434.36 | Molecular Weight (Monoisotopic): 434.0750 | AlogP: 3.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 136.28 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.85 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: -0.15 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -1.20 |
References
| 1. Fells JI, Tsukahara R, Liu J, Tigyi G, Parrill AL.. (2009) Structure-based drug design identifies novel LPA3 antagonists., 17 (21): [PMID:19800804] [10.1016/j.bmc.2009.09.022] |
Source
Source(1):