| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293265
Max Phase: Preclinical
Molecular Formula: C24H24N2O8
Molecular Weight: 468.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2[C@H](NC(=O)c3ccco3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C24H24N2O8/c1-30-16-8-7-13(10-15(16)27)21-20(25-23(28)17-6-5-9-34-17)24(29)26(21)14-11-18(31-2)22(33-4)19(12-14)32-3/h5-12,20-21,27H,1-4H3,(H,25,28)/t20-,21-/m0/s1
Standard InChI Key: GQFJLNXCFSVBAQ-SFTDATJTSA-N
Associated Targets(Human)
SW48 312 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 468.46 | Molecular Weight (Monoisotopic): 468.1533 | AlogP: 2.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.81 | CX Basic pKa: | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.27 |
References
| 1. Tripodi F, Dapiaggi F, Orsini F, Pagliarin R, Sello G, Coccetti P.. (2018) Synthesis and biological evaluation of new 3-amino-2-azetidinone derivatives as anti-colorectal cancer agents., 9 (5): [PMID:30108973] [10.1039/C8MD00147B] |
Source
Source(1):