| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281162
Max Phase: Preclinical
Molecular Formula: C28H27N7
Molecular Weight: 461.57
Associated Items:
Representations
Canonical SMILES: N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
Standard InChI: InChI=1S/C28H27N7/c29-16-23-19-35(18-21-6-2-1-3-7-21)27-26(23)31-20-32-28(27)34-14-12-33(13-15-34)11-10-22-17-30-25-9-5-4-8-24(22)25/h1-9,17,19-20,30H,10-15,18H2
Standard InChI Key: QNOYANQUMZAJJD-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Multidrug resistance-associated protein 1 2587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 461.57 | Molecular Weight (Monoisotopic): 461.2328 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.30 | CX LogP: 5.00 | CX LogD: 4.05 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -1.29 |
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):