| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277917
Max Phase: Preclinical
Molecular Formula: C26H24O7
Molecular Weight: 448.47
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2OC)c1
Standard InChI: InChI=1S/C26H24O7/c1-29-18-11-12-19(21(27)13-9-17-10-14-23(31-3)25(15-17)32-4)24(16-18)33-26(28)20-7-5-6-8-22(20)30-2/h5-16H,1-4H3/b13-9+
Standard InChI Key: FJNYTYLIQLWGIO-UKTHLTGXSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
P-glycoprotein 1 14716 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: 448.47 | Molecular Weight (Monoisotopic): 448.1522 | AlogP: 4.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.20 | Np Likeness Score: -0.20 |
References
| 1. Stefan K, Schmitt SM, Wiese M.. (2017) 9-Deazapurines as Broad-Spectrum Inhibitors of the ABC Transport Proteins P-Glycoprotein, Multidrug Resistance-Associated Protein 1, and Breast Cancer Resistance Protein., 60 (21): [PMID:29016119] [10.1021/acs.jmedchem.7b00788] |
Source
Source(1):