| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782817
Max Phase: Preclinical
Molecular Formula: C20H28FNO9P2
Molecular Weight: 507.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)O)c2ccc(F)cc21)P(=O)(OCC)OCC
Standard InChI: InChI=1S/C20H28FNO9P2/c1-5-28-32(26,29-6-2)18(33(27,30-7-3)31-8-4)13-22-12-16(19(23)20(24)25)15-10-9-14(21)11-17(15)22/h9-12,18H,5-8,13H2,1-4H3,(H,24,25)
Standard InChI Key: HOMBWMJVBALLJX-UHFFFAOYSA-N
Associated Targets(non-human)
Paracentrotus lividus 1138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 507.39 | Molecular Weight (Monoisotopic): 507.1223 | AlogP: 4.91 | #Rotatable Bonds: 14 |
| Polar Surface Area: 130.36 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.83 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: -0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: -0.56 |
References
| 1. Brel VK,Artyushin OI,Chuprov-Netochin RN,Leonov SV,Semenova MN,Semenov VV. (2020) Synthesis and biological evaluation of indolylglyoxylamide bisphosphonates, antimitotic microtubule-targeting derivatives of indibulin with improved aqueous solubility., 30 (23): [PMID:33132173] [10.1016/j.bmcl.2020.127635] |
Source
Source(1):