| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273677
Max Phase: Preclinical
Molecular Formula: C16H30O7P2S
Molecular Weight: 428.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC(C/C=C(\C)CCC=C(C)C)/C(C)=C/COP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C16H30O7P2S/c1-13(2)7-6-8-14(3)9-10-16(26-5)15(4)11-12-22-25(20,21)23-24(17,18)19/h7,9,11,16H,6,8,10,12H2,1-5H3,(H,20,21)(H2,17,18,19)/b14-9+,15-11+
Standard InChI Key: AZHLSEHUCYWWNE-YFVJMOTDSA-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: 428.42 | Molecular Weight (Monoisotopic): 428.1187 | AlogP: 4.97 | #Rotatable Bonds: 12 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.77 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: -1.11 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 1.77 |
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):