| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180950
Max Phase: Preclinical
Molecular Formula: C31H53N2O10P
Molecular Weight: 644.74
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1
Standard InChI: InChI=1S/C31H53N2O10P/c1-5-6-7-8-9-10-11-12-13-19-41-26-16-14-15-24(20-26)17-18-28(35)32-21-25(34)22-42-44(39,40)43-23-27(29(36)37)33-30(38)31(2,3)4/h14-16,20,25,27,34H,5-13,17-19,21-23H2,1-4H3,(H,32,35)(H,33,38)(H,36,37)(H,39,40)/t25-,27+/m1/s1
Standard InChI Key: QPUOMUAWXDFZQT-VPUSJEBWSA-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: 644.74 | Molecular Weight (Monoisotopic): 644.3438 | AlogP: 4.76 | #Rotatable Bonds: 24 |
| Polar Surface Area: 180.72 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.89 | CX Basic pKa: | CX LogP: 5.20 | CX LogD: -0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.08 | Np Likeness Score: -0.10 |
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):