| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA490549
Max Phase: Preclinical
Molecular Formula: C25H28BrN3Se
Molecular Weight: 449.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc(N(C)C)ccc23)cc1.[Br-]
Standard InChI: InChI=1S/C25H28N3Se.BrH/c1-26(2)18-9-7-17(8-10-18)25-21-13-11-19(27(3)4)15-23(21)29-24-16-20(28(5)6)12-14-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1
Standard InChI Key: FTPIYARQSICTBA-UHFFFAOYSA-M
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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 449.48 | Molecular Weight (Monoisotopic): 450.1443 | 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):