| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273675
Max Phase: Preclinical
Molecular Formula: C14H25IO7P2
Molecular Weight: 494.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(I)=C\COP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C14H25IO7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15)10-11-21-24(19,20)22-23(16,17)18/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,19,20)(H2,16,17,18)/b13-8+,14-10+
Standard InChI Key: YBESKGJJUIVTJV-WCKMZMOMSA-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: 494.20 | Molecular Weight (Monoisotopic): 494.0120 | AlogP: 5.00 | #Rotatable Bonds: 11 |
| 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: 3.78 | CX LogD: -1.26 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.21 | Np Likeness Score: 1.95 |
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):