| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA522642
Max Phase: Preclinical
Molecular Formula: C22H21F6N2O2PSSe
Molecular Weight: 456.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2c(-c3ccsc3C(=O)O)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F
Standard InChI: InChI=1S/C22H20N2O2SSe.F6P/c1-23(2)13-5-7-15-18(11-13)28-19-12-14(24(3)4)6-8-16(19)20(15)17-9-10-27-21(17)22(25)26;1-7(2,3,4,5)6/h5-12H,1-4H3;/q;-1/p+1
Standard InChI Key: BBVBHSMUCSDFRP-UHFFFAOYSA-O
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: 456.45 | Molecular Weight (Monoisotopic): 457.0483 | 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):