ID: ALA351358
Chembl Id: CHEMBL351358
PubChem CID: 44370382
Max Phase: Preclinical
Molecular Formula: C21H41O8P
Molecular Weight: 452.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC(=O)OCC(COP(=O)(O)OCCC(C)(C)C)OC(=O)CCCCC
Standard InChI: InChI=1S/C21H41O8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3,(H,24,25)
Standard InChI Key: VMSFLPRRWKRTHB-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: 452.53 | Molecular Weight (Monoisotopic): 452.2539 | AlogP: 5.17 | #Rotatable Bonds: 17 |
| Polar Surface Area: 108.36 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.92 | CX Basic pKa: ┄ | CX LogP: 5.28 | CX LogD: 2.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: 0.74 |
| 1. Martin SF, Hergenrother PJ.. (1998) Enzymatic synthesis of a modified phospholipid and its evaluation as a substrate for B. cereus phospholipase C., 8 (6): [PMID:9871566] [10.1016/s0960-894x(98)00071-7] |
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