| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2449555
Max Phase: Preclinical
Molecular Formula: C27H30N2O
Molecular Weight: 398.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(C(C)C)cc2)cc1
Standard InChI: InChI=1S/C27H30N2O/c1-5-19(4)21-14-16-23(17-15-21)29-26(22-12-10-20(11-13-22)18(2)3)28-25-9-7-6-8-24(25)27(29)30/h6-19,26,28H,5H2,1-4H3/t19-,26+/m0/s1
Standard InChI Key: DAVMPNDGZVXWPX-AFMDSPMNSA-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: 398.55 | Molecular Weight (Monoisotopic): 398.2358 | AlogP: 7.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 7.87 | CX LogD: 7.87 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.75 |
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):