| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397958
Max Phase: Preclinical
Molecular Formula: C13H15N3O3
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(=O)NCCO)n[nH]2)cc1
Standard InChI: InChI=1S/C13H15N3O3/c1-19-10-4-2-9(3-5-10)11-8-12(16-15-11)13(18)14-6-7-17/h2-5,8,17H,6-7H2,1H3,(H,14,18)(H,15,16)
Standard InChI Key: DJDGCAXXYNGQPS-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: 261.28 | Molecular Weight (Monoisotopic): 261.1113 | AlogP: 0.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: 0.63 | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.39 |
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):