| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273679
Max Phase: Preclinical
Molecular Formula: C20H42O7P2
Molecular Weight: 456.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CCCC(C)CCCC(C)CCCC(C)C
Standard InChI: InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+
Standard InChI Key: ITPLBNCCPZSWEU-HMMYKYKNSA-N
Associated Targets(non-human)
ERG9 Squalene synthase (31 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 456.50 | Molecular Weight (Monoisotopic): 456.2406 | AlogP: 6.60 | #Rotatable Bonds: 17 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.77 | CX Basic pKa: | CX LogP: 6.49 | CX LogD: 1.46 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.17 | Np Likeness Score: 1.41 |
References
| 1. de Montellano PR, Wei JS, Castillo R, Hsu CK, Boparai A.. (1977) Inhibition of squalene synthetase by farnesyl pyrophosphate analogues., 20 (2): [PMID:189031] [10.1021/jm00212a011] |
Source
Source(1):