| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3326260
Max Phase: Preclinical
Molecular Formula: C25H28N4O4S
Molecular Weight: 480.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc([S+]([O-])CCCO)c(Cc3cccc4ccccc34)nc21
Standard InChI: InChI=1S/C25H28N4O4S/c1-16(2)15-29-22-21(24(31)28(3)25(29)32)27-23(34(33)13-7-12-30)20(26-22)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,30H,7,12-15H2,1-3H3
Standard InChI Key: ZGRWOZPHPSCHQV-UHFFFAOYSA-N
Associated Targets(Human)
Raji 5516 Activities
Monocarboxylate transporter 1 146 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 480.59 | Molecular Weight (Monoisotopic): 480.1831 | AlogP: 2.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.56 |
References
| 1. Wang H, Yang C, Doherty JR, Roush WR, Cleveland JL, Bannister TD.. (2014) Synthesis and structure-activity relationships of pteridine dione and trione monocarboxylate transporter 1 inhibitors., 57 (17): [PMID:25068893] [10.1021/jm500640x] |
Source
Source(1):