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ID: ALA4176724
Max Phase: Preclinical
Molecular Formula: C24H28O6
Molecular Weight: 412.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2cccc(OC)c2OC)c(OCC=C(C)C)c1
Standard InChI: InChI=1S/C24H28O6/c1-16(2)12-13-30-22-15-18(26-3)14-21(28-5)23(22)19(25)11-10-17-8-7-9-20(27-4)24(17)29-6/h7-12,14-15H,13H2,1-6H3/b11-10+
Standard InChI Key: CYAFSTPWYJNILU-ZHACJKMWSA-N
Associated Targets(Human)
Tumour suppressor p53/oncoprotein Mdm2 2075 Activities
HCT-116 91556 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 412.48 | Molecular Weight (Monoisotopic): 412.1886 | AlogP: 4.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: 0.54 |
References
| 1. Brandão P, Loureiro JB, Carvalho S, Hamadou MH, Cravo S, Moreira J, Pereira D, Palmeira A, Pinto M, Saraiva L, Cidade H.. (2018) Targeting the MDM2-p53 protein-protein interaction with prenylchalcones: Synthesis of a small library and evaluation of potential antitumor activity., 156 [PMID:30041135] [10.1016/j.ejmech.2018.07.037] |
Source
Source(1):