| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA452963
Max Phase: Preclinical
Molecular Formula: C45H62O8
Molecular Weight: 730.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@@H]2C[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
Standard InChI: InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3/t35-,38-/m1/s1
Standard InChI Key: CEJAYJCUSZHYDS-FOYYQAIFSA-N
Associated Targets(non-human)
Phospholipase A2 group IIA 47 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: 730.98 | Molecular Weight (Monoisotopic): 730.4445 | AlogP: 12.08 | #Rotatable Bonds: 24 |
| Polar Surface Area: 144.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.66 | CX Basic pKa: | CX LogP: 15.11 | CX LogD: 14.90 |
| Aromatic Rings: 3 | Heavy Atoms: 53 | QED Weighted: 0.05 | Np Likeness Score: 0.85 |
References
| 1. Oslund RC, Cermak N, Verlinde CL, Gelb MH.. (2008) Simplified YM-26734 inhibitors of secreted phospholipase A2 group IIA., 18 (20): [PMID:18818074] [10.1016/j.bmcl.2008.09.041] |
Source
Source(1):