| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5288508
Max Phase: Preclinical
Molecular Formula: C20H19N5
Molecular Weight: 329.41
Associated Items:
Representations
Canonical SMILES: c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
Standard InChI: InChI=1S/C20H19N5/c1-2-6-15(7-3-1)24-10-12-25(13-11-24)20-19-18(21-14-22-20)16-8-4-5-9-17(16)23-19/h1-9,14,23H,10-13H2
Standard InChI Key: QJWZYKCDRAQMJK-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
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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P-glycoprotein 1 14716 Activities
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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 |
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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: 329.41 | Molecular Weight (Monoisotopic): 329.1640 | AlogP: 3.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 3.40 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.17 |
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):