ID: ALA5272025
Chembl Id: CHEMBL5272025
Max Phase: Preclinical
Molecular Formula: C20H36O6P2
Molecular Weight: 434.45
Associated Items:
Canonical SMILES: CC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
Standard InChI: InChI=1S/C20H36O6P2/c1-16(2)9-7-11-18(5)13-14-20(27(21,22)23,28(24,25)26)15-19(6)12-8-10-17(3)4/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H2,21,22,23)(H2,24,25,26)/b18-13+,19-15+
Standard InChI Key: DDCZVMPIHQCZHL-HQSZAHFGSA-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: | 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: 434.45 | Molecular Weight (Monoisotopic): 434.1987 | AlogP: 5.81 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 2 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.08 | CX Basic pKa: ┄ | CX LogP: 4.33 | CX LogD: -0.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: 1.05 |
| 1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM.. (2021) Targeting Small GTPases and Their Prenylation in Diabetes Mellitus., 64 (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410] |
Source(1):
