| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291352
Max Phase: Preclinical
Molecular Formula: C25H22N6O2
Molecular Weight: 438.49
Associated Items:
Representations
Canonical SMILES: N#Cc1cn(-c2ccccc2)c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
Standard InChI: InChI=1S/C25H22N6O2/c26-13-19-15-31(20-4-2-1-3-5-20)24-23(19)27-16-28-25(24)30-10-8-29(9-11-30)14-18-6-7-21-22(12-18)33-17-32-21/h1-7,12,15-16H,8-11,14,17H2
Standard InChI Key: BWQDVZLEAJDKCR-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 |
|---|
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: 438.49 | Molecular Weight (Monoisotopic): 438.1804 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.02 | CX LogP: 4.17 | CX LogD: 4.02 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -1.38 |
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):