| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780399
Max Phase: Preclinical
Molecular Formula: C28H35FN2O10P2
Molecular Weight: 640.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc21)P(=O)(OCC)OCC
Standard InChI: InChI=1S/C28H35FN2O10P2/c1-5-38-42(34,39-6-2)26(43(35,40-7-3)41-8-4)18-31-17-22(21-11-9-19(29)15-23(21)31)27(32)28(33)30-20-10-12-24-25(16-20)37-14-13-36-24/h9-12,15-17,26H,5-8,13-14,18H2,1-4H3,(H,30,33)
Standard InChI Key: FGKDZKJVTSIOJG-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: 640.54 | Molecular Weight (Monoisotopic): 640.1751 | AlogP: 6.23 | #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: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: -1.00 |
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):