| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397935
Max Phase: Preclinical
Molecular Formula: C14H16N4O4
Molecular Weight: 304.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CO)NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
Standard InChI: InChI=1S/C14H16N4O4/c1-14(2,8-19)15-13(20)12-7-11(16-17-12)9-3-5-10(6-4-9)18(21)22/h3-7,19H,8H2,1-2H3,(H,15,20)(H,16,17)
Standard InChI Key: XPOASNMYBVHVKF-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: 304.31 | Molecular Weight (Monoisotopic): 304.1172 | AlogP: 1.49 | #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: 9.67 | CX Basic pKa: 0.49 | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.76 |
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):