| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397939
Max Phase: Preclinical
Molecular Formula: C14H16N4O5
Molecular Weight: 320.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1)N(CCO)CCO
Standard InChI: InChI=1S/C14H16N4O5/c19-6-4-17(5-7-20)14(21)13-9-12(15-16-13)10-2-1-3-11(8-10)18(22)23/h1-3,8-9,19-20H,4-7H2,(H,15,16)
Standard InChI Key: JGRYSELUHWOLPI-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: 320.31 | Molecular Weight (Monoisotopic): 320.1121 | AlogP: 0.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 0.49 | CX LogP: 0.09 | CX LogD: 0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -1.96 |
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):