| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA524129
Max Phase: Preclinical
Molecular Formula: C22H22F6N3OPS2
Molecular Weight: 408.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2c(-c3ccc(C(N)=O)s3)c3ccc(=[N+](C)C)cc-3sc2c1.F[P-](F)(F)(F)(F)F
Standard InChI: InChI=1S/C22H21N3OS2.F6P/c1-24(2)13-5-7-15-19(11-13)28-20-12-14(25(3)4)6-8-16(20)21(15)17-9-10-18(27-17)22(23)26;1-7(2,3,4,5)6/h5-12H,1-4H3,(H-,23,26);/q;-1/p+1
Standard InChI Key: PMSRSYWOCDBLMO-UHFFFAOYSA-O
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: 408.57 | Molecular Weight (Monoisotopic): 408.1199 | AlogP: 3.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 3.29 | CX LogP: -0.14 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -0.67 |
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):