| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4278540
Max Phase: Preclinical
Molecular Formula: C22H27N3O7
Molecular Weight: 445.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2[C@H](NC(=O)[C@H](C)N)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C22H27N3O7/c1-11(23)21(27)24-18-19(12-6-7-15(29-2)14(26)8-12)25(22(18)28)13-9-16(30-3)20(32-5)17(10-13)31-4/h6-11,18-19,26H,23H2,1-5H3,(H,24,27)/t11-,18-,19-/m0/s1
Standard InChI Key: QOQYVRGSURUBFN-BKOMCJNNSA-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: 445.47 | Molecular Weight (Monoisotopic): 445.1849 | AlogP: 1.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 8.08 | CX LogP: 0.39 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: 0.13 |
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):