| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3408320
Max Phase: Preclinical
Molecular Formula: C16H18N4O3
Molecular Weight: 314.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)n(CC)c2cc(C(=O)c3cnn(C)c3O)ccc21
Standard InChI: InChI=1S/C16H18N4O3/c1-4-19-12-7-6-10(8-13(12)20(5-2)16(19)23)14(21)11-9-17-18(3)15(11)22/h6-9,22H,4-5H2,1-3H3
Standard InChI Key: XHBKEQCLHHXDSQ-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: 314.35 | Molecular Weight (Monoisotopic): 314.1379 | AlogP: 1.51 | #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: 3.63 | CX Basic pKa: 1.55 | CX LogP: 2.27 | CX LogD: 0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | 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):