| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275978
Max Phase: Preclinical
Molecular Formula: C21H22N6
Molecular Weight: 358.45
Associated Items:
Representations
Canonical SMILES: c1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1
Standard InChI: InChI=1S/C21H22N6/c1-2-7-18-17(6-1)19-20(25-18)21(24-15-23-19)27-13-11-26(12-14-27)10-8-16-5-3-4-9-22-16/h1-7,9,15,25H,8,10-14H2
Standard InChI Key: SAIGSQZFDUKMCV-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 |
|---|
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 |
|---|
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: 358.45 | Molecular Weight (Monoisotopic): 358.1906 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 7.63 | CX LogP: 2.93 | CX LogD: 2.50 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.54 |
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):