| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283201
Max Phase: Preclinical
Molecular Formula: C21H20N6
Molecular Weight: 356.43
Associated Items:
Representations
Canonical SMILES: N#Cc1c2n(c3c(NCCc4c[nH]c5ccccc45)ncnc13)CCCC2
Standard InChI: InChI=1S/C21H20N6/c22-11-16-18-7-3-4-10-27(18)20-19(16)25-13-26-21(20)23-9-8-14-12-24-17-6-2-1-5-15(14)17/h1-2,5-6,12-13,24H,3-4,7-10H2,(H,23,25,26)
Standard InChI Key: NUYRIWWKNDGLSL-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
P-glycoprotein 1 14716 Activities
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ATP-binding cassette sub-family G member 2 4927 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 |
|---|
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: 356.43 | Molecular Weight (Monoisotopic): 356.1749 | AlogP: 3.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.09 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.10 |
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):