| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397941
Max Phase: Preclinical
Molecular Formula: C13H14N4O4
Molecular Weight: 290.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)CNC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1
Standard InChI: InChI=1S/C13H14N4O4/c1-8(18)7-14-13(19)12-6-11(15-16-12)9-3-2-4-10(5-9)17(20)21/h2-6,8,18H,7H2,1H3,(H,14,19)(H,15,16)
Standard InChI Key: HDGBUSPVVTVRCK-UHFFFAOYSA-N
Associated Targets(Human)
Acrosin 277 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: 290.28 | Molecular Weight (Monoisotopic): 290.1015 | AlogP: 1.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 0.52 | CX LogP: 0.97 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.79 |
References
| 1. Tian W, Han G, Zhu J, Qi J, Chen Q, Zhao J, Zheng C, Zhang L, Zhou Y, Lv J.. (2013) Synthesis and acrosin inhibitory activities of 5-phenyl-1H-pyrazole-3-carboxylic acid amide derivatives., 23 (14): [PMID:23746472] [10.1016/j.bmcl.2013.05.031] |
Source
Source(1):