| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189128
Max Phase: Preclinical
Molecular Formula: C27H47N2O8P
Molecular Weight: 558.65
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCCNC(C)=O)c1
Standard InChI: InChI=1S/C27H47N2O8P/c1-3-4-5-6-7-8-9-10-11-18-35-26-14-12-13-24(20-26)15-16-27(32)29-21-25(31)22-37-38(33,34)36-19-17-28-23(2)30/h12-14,20,25,31H,3-11,15-19,21-22H2,1-2H3,(H,28,30)(H,29,32)(H,33,34)/t25-/m1/s1
Standard InChI Key: SBIPNZHRIGJIEI-RUZDIDTESA-N
Associated Targets(non-human)
Probable G-protein coupled receptor 174 140 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 558.65 | Molecular Weight (Monoisotopic): 558.3070 | AlogP: 4.28 | #Rotatable Bonds: 23 |
| Polar Surface Area: 143.42 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.90 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.12 | Np Likeness Score: -0.12 |
References
| 1. Sayama M, Uwamizu A, Ikubo M, Chen L, Yan G, Otani Y, Inoue A, Aoki J, Ohwada T.. (2021) Switching Lysophosphatidylserine G Protein-Coupled Receptor Agonists to Antagonists by Acylation of the Hydrophilic Serine Amine., 64 (14.0): [PMID:34233115] [10.1021/acs.jmedchem.1c00347] |
Source
Source(1):