| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3408329
Max Phase: Preclinical
Molecular Formula: C18H22N4O3
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c(O)c1C(=O)c1ccc2c(c1)n(CC(C)C)c(=O)n2C
Standard InChI: InChI=1S/C18H22N4O3/c1-10(2)9-22-14-8-12(6-7-13(14)20(4)18(22)25)16(23)15-11(3)19-21(5)17(15)24/h6-8,10,24H,9H2,1-5H3
Standard InChI Key: IXFXLSWHAVLZMR-UHFFFAOYSA-N
Associated Targets(Human)
HPD Tclin 4-hydroxyphenylpyruvate dioxygenase (117 Activities)
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: 342.40 | Molecular Weight (Monoisotopic): 342.1692 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.05 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 2.54 | CX LogP: 2.75 | CX LogD: 1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.25 |
References
| 1. Xu YL, Lin HY, Ruan X, Yang SG, Hao GF, Yang WC, Yang GF.. (2015) Synthesis and bioevaluation of pyrazole-benzimidazolone hybrids as novel human 4-Hydroxyphenylpyruvate dioxygenase inhibitors., 92 [PMID:25590863] [10.1016/j.ejmech.2015.01.018] |
Source
Source(1):