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ID: ALA4159688
Max Phase: Preclinical
Molecular Formula: C24H28O6
Molecular Weight: 412.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2cccc(OC)c2OC)c(OC)c1CC=C(C)C
Standard InChI: InChI=1S/C24H28O6/c1-15(2)10-12-17-21(28-4)14-19(26)22(24(17)30-6)18(25)13-11-16-8-7-9-20(27-3)23(16)29-5/h7-11,13-14,26H,12H2,1-6H3/b13-11+
Standard InChI Key: BCZLNJFXZCTLEQ-ACCUITESSA-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: 4.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.16 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 4.90 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: 1.16 |
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):