| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2449554
Max Phase: Preclinical
Molecular Formula: C25H26N2O2
Molecular Weight: 386.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C25H26N2O2/c1-4-17(2)18-9-13-20(14-10-18)27-24(19-11-15-21(29-3)16-12-19)26-23-8-6-5-7-22(23)25(27)28/h5-17,24,26H,4H2,1-3H3/t17-,24+/m0/s1
Standard InChI Key: NDOBFHPAKSDNIC-BXKMTCNYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
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 |
|---|
Properties
| Molecular Weight: 386.50 | Molecular Weight (Monoisotopic): 386.1994 | AlogP: 5.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 6.46 | CX LogD: 6.46 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.74 |
References
| 1. Ecker GF and Chiba P. Structure-activity data for a series of P-glycoprotein inhibitors (Supplementary Data to CHEMBL1142990), [10.6019/CHEMBL2449286] |
Source
Source(1):