| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3326272
Max Phase: Preclinical
Molecular Formula: C22H32N6O3
Molecular Weight: 428.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1Cc1nc2c(nc1CCCCCO)c(=O)n(C)c(=O)n2CC(C)C
Standard InChI: InChI=1S/C22H32N6O3/c1-13(2)12-28-20-19(21(30)27(5)22(28)31)23-17(9-7-6-8-10-29)18(24-20)11-16-14(3)25-26-15(16)4/h13,29H,6-12H2,1-5H3,(H,25,26)
Standard InChI Key: ZPVZHWWPOZEEOX-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: 428.54 | Molecular Weight (Monoisotopic): 428.2536 | AlogP: 1.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 118.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.89 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.79 |
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):