| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074752
Max Phase: Preclinical
Molecular Formula: C25H35N2O2+
Molecular Weight: 395.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC1C[N+]2(CCCCC)CCC1CC2C(O)c1ccnc2ccc(OC)cc12
Standard InChI: InChI=1S/C25H35N2O2/c1-4-6-7-13-27-14-11-19(18(5-2)17-27)15-24(27)25(28)21-10-12-26-23-9-8-20(29-3)16-22(21)23/h5,8-10,12,16,18-19,24-25,28H,2,4,6-7,11,13-15,17H2,1,3H3/q+1
Standard InChI Key: JCIKIZNYLMKPSL-UHFFFAOYSA-N
Associated Targets(non-human)
Multidrug resistance protein 1a 106 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: 395.57 | Molecular Weight (Monoisotopic): 395.2693 | AlogP: 4.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 4.49 | CX LogP: 0.12 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: 1.04 |
References
| 1. Müller M, Mayer R, Hero U, Keppler D.. (1994) ATP-dependent transport of amphiphilic cations across the hepatocyte canalicular membrane mediated by mdr1 P-glycoprotein., 343 (1): [PMID:7909523] [10.1016/0014-5793(94)80312-9] |
Source
Source(1):