ID: ALA85557
Chembl Id: CHEMBL85557
PubChem CID: 44319037
Max Phase: Preclinical
Molecular Formula: C29H61NO10P2
Molecular Weight: 645.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
Standard InChI: InChI=1S/C29H61NO10P2/c1-6-7-8-9-10-14-17-20-25-41(32,33)40-28(27-39-42(34,35)38-24-22-30(2,3)4)26-37-23-19-16-13-11-12-15-18-21-29(31)36-5/h28H,6-27H2,1-5H3,(H-,32,33,34,35)
Standard InChI Key: GUBMPMUEZUKTNI-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: 645.75 | Molecular Weight (Monoisotopic): 645.3771 | AlogP: 6.22 | #Rotatable Bonds: 30 |
| 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: 1.11 | CX LogD: 0.89 |
| Aromatic Rings: ┄ | Heavy Atoms: 42 | QED Weighted: 0.04 | Np Likeness Score: 0.43 |
| 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] |
| 2. Isomura S, Ito K, Haruna M.. (1999) Phospholipase A2-like catalytic antibody., 9 (4): [PMID:10098662] [10.1016/s0960-894x(99)00035-9] |
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