| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159972
Max Phase: Preclinical
Molecular Formula: C20H45NO6P2
Molecular Weight: 457.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC[C@H](CP(=O)(O)OCCN)P(=O)(O)CCCCCCC
Standard InChI: InChI=1S/C20H45NO6P2/c1-3-5-7-9-10-12-15-26-18-20(19-29(24,25)27-16-14-21)28(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
Standard InChI Key: HREMUBQDTCJGKQ-HXUWFJFHSA-N
Associated Targets(Human)
Group IID secretory phospholipase A2 24 Activities
Homo sapiens 32628 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytosolic phospholipase A2 785 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: 457.53 | Molecular Weight (Monoisotopic): 457.2722 | AlogP: 5.13 | #Rotatable Bonds: 21 |
| Polar Surface Area: 119.08 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.35 | CX Basic pKa: 10.00 | CX LogP: 1.60 | CX LogD: -0.37 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.16 | Np Likeness Score: 0.34 |
References
| 1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL. (1997) Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2, 7 (11): [10.1016/S0960-894X(97)00246-1] |
Source
Source(1):