| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2397131
Max Phase: Preclinical
Molecular Formula: C24H28N2O3
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCCCOc1ccc3ccccc3n1)CC2
Standard InChI: InChI=1S/C24H28N2O3/c1-27-22-15-19-11-13-26(17-20(19)16-23(22)28-2)12-5-6-14-29-24-10-9-18-7-3-4-8-21(18)25-24/h3-4,7-10,15-16H,5-6,11-14,17H2,1-2H3
Standard InChI Key: BIYGRBQQJXIRNS-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
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: Small molecule | 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: 392.50 | Molecular Weight (Monoisotopic): 392.2100 | AlogP: 4.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 43.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 4.61 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.92 |
References
| 1. Contino M, Zinzi L, Cantore M, Perrone MG, Leopoldo M, Berardi F, Perrone R, Colabufo NA.. (2013) Activity-lipophilicity relationship studies on P-gp ligands designed as simplified tariquidar bulky fragments., 23 (13): [PMID:23726026] [10.1016/j.bmcl.2013.05.019] |
Source
Source(1):