| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741241
Max Phase: Preclinical
Molecular Formula: C28H36N2O10P2
Molecular Weight: 622.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21)P(=O)(OCC)OCC
Standard InChI: InChI=1S/C28H36N2O10P2/c1-5-37-41(33,38-6-2)26(42(34,39-7-3)40-8-4)19-30-18-22(21-11-9-10-12-23(21)30)27(31)28(32)29-20-13-14-24-25(17-20)36-16-15-35-24/h9-14,17-18,26H,5-8,15-16,19H2,1-4H3,(H,29,32)
Standard InChI Key: BCWRMXSUESYLCF-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: 622.55 | Molecular Weight (Monoisotopic): 622.1845 | AlogP: 6.09 | #Rotatable Bonds: 15 |
| Polar Surface Area: 140.62 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.64 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: -0.89 |
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):