| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3145327
Max Phase: Preclinical
Molecular Formula: C15H18N4O
Molecular Weight: 270.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O
Standard InChI: InChI=1S/C15H18N4O/c1-3-4-7-11-10(2)18-19(14(11)20)15-16-12-8-5-6-9-13(12)17-15/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,16,17)
Standard InChI Key: CLYUZHRIFRYDQS-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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: 270.34 | Molecular Weight (Monoisotopic): 270.1481 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.70 | CX Basic pKa: 1.03 | CX LogP: 2.98 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.07 |
References
| 1. Melissa L. Sykes, Jonathan B. Baell, Marcel Kaiser, Eric Chatelain, Danny Ganame, Jean-Robert Ioset, Vicky M Avery. WEHI/Eskitis Trypanosoma b. brucei screening data, [10.6019/CHEMBL2094269] |
Source
Source(1):