| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA491113
Max Phase: Preclinical
Molecular Formula: C25H27F6N2O2PSe
Molecular Weight: 466.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc(N(C)C)ccc23)cc1OC.F[P-](F)(F)(F)(F)F
Standard InChI: InChI=1S/C25H27N2O2Se.F6P/c1-26(2)17-8-10-19-23(14-17)30-24-15-18(27(3)4)9-11-20(24)25(19)16-7-12-21(28-5)22(13-16)29-6;1-7(2,3,4,5)6/h7-15H,1-6H3;/q+1;-1
Standard InChI Key: DJCFEMDWWWMIBU-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Associated Targets(non-human)
P-glycoprotein 3 492 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 |
|---|
Properties
| Molecular Weight: 466.46 | Molecular Weight (Monoisotopic): 467.1232 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Gannon MK, Holt JJ, Bennett SM, Wetzel BR, Loo TW, Bartlett MC, Clarke DM, Sawada GA, Higgins JW, Tombline G, Raub TJ, Detty MR.. (2009) Rhodamine inhibitors of P-glycoprotein: an amide/thioamide "switch" for ATPase activity., 52 (10): [PMID:19402665] [10.1021/jm900253g] |
Source
Source(1):