| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274754
Max Phase: Preclinical
Molecular Formula: C26H28F2N6O2S
Molecular Weight: 526.61
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1)N1CCCC1
Standard InChI: InChI=1S/C26H28F2N6O2S/c27-21-5-3-18(15-22(21)28)7-10-32-11-13-33(14-12-32)26-25-24(29-17-30-26)20-16-19(4-6-23(20)31-25)37(35,36)34-8-1-2-9-34/h3-6,15-17,31H,1-2,7-14H2
Standard InChI Key: YYLHEIDJNAZEPK-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
P-glycoprotein 1 14716 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 |
|---|
Properties
| Molecular Weight: 526.61 | Molecular Weight (Monoisotopic): 526.1963 | AlogP: 3.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.66 | CX Basic pKa: 7.29 | CX LogP: 3.86 | CX LogD: 3.61 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -1.96 |
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):