| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326266
Max Phase: Preclinical
Molecular Formula: C28H34N4O3
Molecular Weight: 474.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCCCO)c(Cc3cccc4ccccc34)nc21
Standard InChI: InChI=1S/C28H34N4O3/c1-19(2)18-32-26-25(27(34)31(3)28(32)35)29-23(15-6-4-5-9-16-33)24(30-26)17-21-13-10-12-20-11-7-8-14-22(20)21/h7-8,10-14,19,33H,4-6,9,15-18H2,1-3H3
Standard InChI Key: UOPUSENAUFNHAL-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 |
|---|
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: 474.61 | Molecular Weight (Monoisotopic): 474.2631 | AlogP: 3.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 90.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -0.49 |
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):