| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326269
Max Phase: Preclinical
Molecular Formula: C28H31N7O3
Molecular Weight: 513.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc(-c3nnn(C)c3CCCO)c(Cc3cccc4ccccc34)nc21
Standard InChI: InChI=1S/C28H31N7O3/c1-17(2)16-35-26-25(27(37)33(3)28(35)38)30-23(24-22(13-8-14-36)34(4)32-31-24)21(29-26)15-19-11-7-10-18-9-5-6-12-20(18)19/h5-7,9-12,17,36H,8,13-16H2,1-4H3
Standard InChI Key: NKTBIVXTTIAISQ-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: 513.60 | Molecular Weight (Monoisotopic): 513.2488 | AlogP: 2.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.72 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -0.78 |
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):