| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3326267
Max Phase: Preclinical
Molecular Formula: C27H29N7O3
Molecular Weight: 499.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc(-c3[nH]nnc3CCCO)c(Cc3cccc4ccccc34)nc21
Standard InChI: InChI=1S/C27H29N7O3/c1-16(2)15-34-25-24(26(36)33(3)27(34)37)29-22(23-20(12-7-13-35)30-32-31-23)21(28-25)14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,16,35H,7,12-15H2,1-3H3,(H,30,31,32)
Standard InChI Key: CLAIMNVDTWUFEK-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: 499.58 | Molecular Weight (Monoisotopic): 499.2332 | AlogP: 2.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.58 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.28 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -0.69 |
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):