| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326257
Max Phase: Preclinical
Molecular Formula: C25H28N4O3
Molecular Weight: 432.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c(Cc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2CC(C)C
Standard InChI: InChI=1S/C25H28N4O3/c1-5-13-28-21-22(29(15-16(2)3)25(32)27(4)24(21)31)26-20(23(28)30)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,16H,5,13-15H2,1-4H3
Standard InChI Key: IZRLGBMJKWZZDY-UHFFFAOYSA-N
Associated Targets(Human)
Monocarboxylate transporter 1 146 Activities
Raji 5516 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: 432.52 | Molecular Weight (Monoisotopic): 432.2161 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -0.96 |
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):