| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1229905
Max Phase: Preclinical
Molecular Formula: C14H26O7P2
Molecular Weight: 368.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C=C/COP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+
Standard InChI Key: AFSHNJXUHHFZPQ-XOBXVUKQSA-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: 368.30 | Molecular Weight (Monoisotopic): 368.1154 | AlogP: 4.24 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 4 | 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: 3.37 | CX LogD: -1.66 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.28 | Np Likeness Score: 2.24 |
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):