| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4072692
Max Phase: Preclinical
Molecular Formula: C28H32NO10P
Molecular Weight: 573.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
Standard InChI: InChI=1S/C28H32NO10P/c29-25(28(31)32)20-38-40(33,34)37-17-7-16-35-27(30)15-14-22-9-4-5-13-26(22)36-19-21-8-6-12-24(18-21)39-23-10-2-1-3-11-23/h1-6,8-13,18,25H,7,14-17,19-20,29H2,(H,31,32)(H,33,34)/t25-/m0/s1
Standard InChI Key: NJRWPPALOPUYTN-VWLOTQADSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 34 197 Activities
Associated Targets(non-human)
G protein-coupled receptor 34 411 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 573.54 | Molecular Weight (Monoisotopic): 573.1764 | AlogP: 4.47 | #Rotatable Bonds: 17 |
| Polar Surface Area: 163.84 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.58 | CX Basic pKa: 9.38 | CX LogP: 2.22 | CX LogD: -0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.12 | Np Likeness Score: 0.10 |
References
| 1. Sayama M, Inoue A, Nakamura S, Jung S, Ikubo M, Otani Y, Uwamizu A, Kishi T, Makide K, Aoki J, Hirokawa T, Ohwada T.. (2017) Probing the Hydrophobic Binding Pocket of G-Protein-Coupled Lysophosphatidylserine Receptor GPR34/LPS1 by Docking-Aided Structure-Activity Analysis., 60 (14): [PMID:28715213] [10.1021/acs.jmedchem.7b00693] |
Source
Source(1):