| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3408339
Max Phase: Preclinical
Molecular Formula: C18H22N4O3
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)n(CC)c2cc(C(=O)c3c(C)nn(C)c3O)ccc21
Standard InChI: InChI=1S/C18H22N4O3/c1-5-9-22-13-8-7-12(10-14(13)21(6-2)18(22)25)16(23)15-11(3)19-20(4)17(15)24/h7-8,10,24H,5-6,9H2,1-4H3
Standard InChI Key: WAYTXTJHGKWJLS-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: 2.21 | #Rotatable Bonds: 5 |
| 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: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.39 |
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):