| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289882
Max Phase: Preclinical
Molecular Formula: C29H29N3O7
Molecular Weight: 531.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2[C@H](NC(=O)Cc3c[nH]c4ccccc34)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C29H29N3O7/c1-36-22-10-9-16(11-21(22)33)27-26(31-25(34)12-17-15-30-20-8-6-5-7-19(17)20)29(35)32(27)18-13-23(37-2)28(39-4)24(14-18)38-3/h5-11,13-15,26-27,30,33H,12H2,1-4H3,(H,31,34)/t26-,27-/m0/s1
Standard InChI Key: HPMNOVKGJYMWGN-SVBPBHIXSA-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: 531.57 | Molecular Weight (Monoisotopic): 531.2006 | AlogP: 3.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.82 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.09 |
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):