| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761939
Max Phase: Preclinical
Molecular Formula: C27H36N2O9P2
Molecular Weight: 594.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2ccc(OC)cc2)c2ccccc21)P(=O)(OCC)OCC
Standard InChI: InChI=1S/C27H36N2O9P2/c1-6-35-39(32,36-7-2)25(40(33,37-8-3)38-9-4)19-29-18-23(22-12-10-11-13-24(22)29)26(30)27(31)28-20-14-16-21(34-5)17-15-20/h10-18,25H,6-9,19H2,1-5H3,(H,28,31)
Standard InChI Key: BUWHNHXSXWJDFJ-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: 594.54 | Molecular Weight (Monoisotopic): 594.1896 | AlogP: 6.33 | #Rotatable Bonds: 16 |
| Polar Surface Area: 131.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.92 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: -0.81 |
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):