| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742031
Max Phase: Preclinical
Molecular Formula: C27H35FN2O9P2
Molecular Weight: 612.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2cccc(OC)c2)c2ccc(F)cc21)P(=O)(OCC)OCC
Standard InChI: InChI=1S/C27H35FN2O9P2/c1-6-36-40(33,37-7-2)25(41(34,38-8-3)39-9-4)18-30-17-23(22-14-13-19(28)15-24(22)30)26(31)27(32)29-20-11-10-12-21(16-20)35-5/h10-17,25H,6-9,18H2,1-5H3,(H,29,32)
Standard InChI Key: VHHPPRMJXZLFET-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: 612.53 | Molecular Weight (Monoisotopic): 612.1802 | AlogP: 6.47 | #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: 11.34 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.11 | Np Likeness Score: -1.04 |
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):