| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397929
Max Phase: Preclinical
Molecular Formula: C12H12N4O4
Molecular Weight: 276.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCO)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
Standard InChI: InChI=1S/C12H12N4O4/c17-6-5-13-12(18)11-7-10(14-15-11)8-1-3-9(4-2-8)16(19)20/h1-4,7,17H,5-6H2,(H,13,18)(H,14,15)
Standard InChI Key: KIBQOKHKNJTENT-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: 276.25 | Molecular Weight (Monoisotopic): 276.0859 | AlogP: 0.71 | #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: 9.68 | CX Basic pKa: 0.50 | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -1.82 |
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):