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ID: ALA3326264
Max Phase: Preclinical
Molecular Formula: C26H30N4O3
Molecular Weight: 446.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc(CCCCO)c(Cc3cccc4ccccc34)nc21
Standard InChI: InChI=1S/C26H30N4O3/c1-17(2)16-30-24-23(25(32)29(3)26(30)33)27-21(13-6-7-14-31)22(28-24)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-5,8-12,17,31H,6-7,13-16H2,1-3H3
Standard InChI Key: ZIXNDXQDSKUSQC-UHFFFAOYSA-N
Associated Targets(Human)
Raji 5516 Activities
Monocarboxylate transporter 1 146 Activities
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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 |
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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: 446.55 | Molecular Weight (Monoisotopic): 446.2318 | AlogP: 3.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -0.56 |
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):