ID: ALA5282126
Chembl Id: CHEMBL5282126
Max Phase: Preclinical
Molecular Formula: C18H34NO7P2+
Molecular Weight: 438.42
Associated Items:
Canonical SMILES: CCCCCCCCCCCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1
Standard InChI: InChI=1S/C18H33NO7P2/c1-2-3-4-5-6-7-8-9-10-14-26-17-12-11-13-19(15-17)16-18(27(20,21)22)28(23,24)25/h11-13,15,18H,2-10,14,16H2,1H3,(H3-,20,21,22,23,24,25)/p+1
Standard InChI Key: XYOLBBFWHOLIIX-UHFFFAOYSA-O
| 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: 438.42 | Molecular Weight (Monoisotopic): 438.1805 | AlogP: 3.57 | #Rotatable Bonds: 15 |
| Polar Surface Area: 128.17 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.11 | CX Basic pKa: ┄ | CX LogP: -1.61 | CX LogD: -5.18 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: 0.04 |
| 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] |
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