| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA604486
Max Phase: Preclinical
Molecular Formula: C19H15N3O7
Molecular Weight: 397.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)COc1ccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
Standard InChI: InChI=1S/C19H15N3O7/c1-11(23)10-29-14-5-2-12(3-6-14)20-17(24)9-21-18(25)15-7-4-13(22(27)28)8-16(15)19(21)26/h2-8H,9-10H2,1H3,(H,20,24)
Standard InChI Key: NZGKLOLOFAPWKR-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: 397.34 | Molecular Weight (Monoisotopic): 397.0910 | AlogP: 1.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.65 |
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):