| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA490909
Max Phase: Preclinical
Molecular Formula: C24H25F6N2OPS
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.F[P-](F)(F)(F)(F)F
Standard InChI: InChI=1S/C24H25N2OS.F6P/c1-25(2)17-8-12-20-22(14-17)28-23-15-18(26(3)4)9-13-21(23)24(20)16-6-10-19(27-5)11-7-16;1-7(2,3,4,5)6/h6-15H,1-5H3;/q+1;-1
Standard InChI Key: PNWFBPOTQRAGSI-UHFFFAOYSA-N
Associated Targets(non-human)
P-glycoprotein 3 492 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: 389.54 | Molecular Weight (Monoisotopic): 389.1682 | AlogP: 4.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.41 | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -0.60 |
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):