| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274398
Max Phase: Preclinical
Molecular Formula: C32H34O7
Molecular Weight: 530.62
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CC(c3ccccc3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C32H34O7/c1-34-26-14-20(15-27(35-2)31(26)38-5)12-24-18-23(22-10-8-7-9-11-22)19-25(30(24)33)13-21-16-28(36-3)32(39-6)29(17-21)37-4/h7-17,23H,18-19H2,1-6H3/b24-12+,25-13+
Standard InChI Key: CZBGSGAJHIYAQX-DWGHPKEWSA-N
Associated Targets(non-human)
B16 5829 Activities
L1210 27553 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: | 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: 530.62 | Molecular Weight (Monoisotopic): 530.2305 | AlogP: 6.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.30 | Np Likeness Score: 0.03 |
References
| 1. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
Source
Source(1):