| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5169900
Max Phase: Preclinical
Molecular Formula: C26H26O7
Molecular Weight: 450.49
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCOc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2OC)cc1OC
Standard InChI: InChI=1S/C26H26O7/c1-30-23-10-6-18(15-25(23)31-2)12-13-33-24-11-7-19(16-26(24)32-3)20(27)8-4-17-5-9-21(28)22(29)14-17/h4-11,14-16,28-29H,12-13H2,1-3H3/b8-4+
Standard InChI Key: QORCTIWVCPEZSB-XBXARRHUSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
CSK Tchem Tyrosine-protein kinase CSK (2395 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: 450.49 | Molecular Weight (Monoisotopic): 450.1679 | AlogP: 4.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.26 |
References
| 1. Hu L, Fan M, Shi S, Song X, Wang F, He H, Qi B.. (2022) Dual target inhibitors based on EGFR: Promising anticancer agents for the treatment of cancers (2017-)., 227 [PMID:34749202] [10.1016/j.ejmech.2021.113963] |
Source
Source(1):