| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3326255
Max Phase: Preclinical
Molecular Formula: C27H32N4O4
Molecular Weight: 476.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c1nc(Cc1cccc3ccccc13)c(=O)n2CCCCCO
Standard InChI: InChI=1S/C27H32N4O4/c1-18(2)17-31-24-23(26(34)29(3)27(31)35)30(14-7-4-8-15-32)25(33)22(28-24)16-20-12-9-11-19-10-5-6-13-21(19)20/h5-6,9-13,18,32H,4,7-8,14-17H2,1-3H3
Standard InChI Key: RFIWALSGOQSCAD-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 |
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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: 476.58 | Molecular Weight (Monoisotopic): 476.2424 | AlogP: 2.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.70 |
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):