| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280385
Max Phase: Preclinical
Molecular Formula: C26H26N6O
Molecular Weight: 438.54
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-n2cc(C#N)c3ncnc(N4CCN(Cc5ccccc5)CC4)c32)cc1
Standard InChI: InChI=1S/C26H26N6O/c1-2-33-23-10-8-22(9-11-23)32-18-21(16-27)24-25(32)26(29-19-28-24)31-14-12-30(13-15-31)17-20-6-4-3-5-7-20/h3-11,18-19H,2,12-15,17H2,1H3
Standard InChI Key: OGPQJQXTBPOZLW-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Multidrug resistance-associated protein 1 2587 Activities
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ATP-binding cassette sub-family G member 2 4927 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 |
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Properties
| Molecular Weight: 438.54 | Molecular Weight (Monoisotopic): 438.2168 | AlogP: 4.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.21 | 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: 7.76 | CX LogP: 4.75 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.60 |
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):