| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282230
Max Phase: Preclinical
Molecular Formula: C25H29NO7
Molecular Weight: 455.51
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\CNC/C(=C\c3cc(OC)cc(OC)c3OC)C2=O)c(OC)c(OC)c1
Standard InChI: InChI=1S/C25H29NO7/c1-28-19-9-15(24(32-5)21(11-19)30-3)7-17-13-26-14-18(23(17)27)8-16-10-20(29-2)12-22(31-4)25(16)33-6/h7-12,26H,13-14H2,1-6H3/b17-7+,18-8+
Standard InChI Key: ZSRPKXDZAXPMGL-ZEELXFFVSA-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: 455.51 | Molecular Weight (Monoisotopic): 455.1944 | AlogP: 3.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.48 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.30 | CX LogP: 2.95 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: 0.04 |
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):