| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3326258
Max Phase: Preclinical
Molecular Formula: C22H22N4O3
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(=O)c(Cc3cccc4ccccc34)nc21
Standard InChI: InChI=1S/C22H22N4O3/c1-13(2)12-26-19-18(21(28)25(3)22(26)29)24-20(27)17(23-19)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,24,27)
Standard InChI Key: BTUSRASQSIYIRD-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 |
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Properties
| Molecular Weight: 390.44 | Molecular Weight (Monoisotopic): 390.1692 | AlogP: 2.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.56 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.88 |
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):