ID: ALA85837
Chembl Id: CHEMBL85837
PubChem CID: 44319141
Max Phase: Preclinical
Molecular Formula: C41H85NO10P2
Molecular Weight: 814.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
Standard InChI: InChI=1S/C41H85NO10P2/c1-6-7-8-9-10-11-12-13-17-20-23-26-29-32-37-53(44,45)52-40(39-51-54(46,47)50-36-34-42(2,3)4)38-49-35-31-28-25-22-19-16-14-15-18-21-24-27-30-33-41(43)48-5/h40H,6-39H2,1-5H3,(H-,44,45,46,47)
Standard InChI Key: IVLYMWGRBMGBER-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 814.08 | Molecular Weight (Monoisotopic): 813.5649 | AlogP: 10.90 | #Rotatable Bonds: 42 |
| Polar Surface Area: 140.65 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.75 | CX Basic pKa: ┄ | CX LogP: 6.15 | CX LogD: 5.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 54 | QED Weighted: 0.03 | Np Likeness Score: 0.34 |
| 1. Isomura S, Haruna M, Ito K. (1997) Design and synthesis of hapten to induce phospholipase A2-like catalytic antibody, 7 (3): [10.1016/S0960-894X(97)00018-8] |
Source(1):
