| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198110
Max Phase: Preclinical
Molecular Formula: C12H12N6O2
Molecular Weight: 272.27
Associated Items:
Representations
Canonical SMILES: OCc1cn(-c2cccc(-n3cc(CO)nn3)c2)nn1
Standard InChI: InChI=1S/C12H12N6O2/c19-7-9-5-17(15-13-9)11-2-1-3-12(4-11)18-6-10(8-20)14-16-18/h1-6,19-20H,7-8H2
Standard InChI Key: NBNVJYCFYDUZGD-UHFFFAOYSA-N
Associated Targets(non-human)
Ribonuclease pancreatic 177 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 272.27 | Molecular Weight (Monoisotopic): 272.1022 | AlogP: -0.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.22 |
References
| 1. Das A, Dasgupta S, Pathak T.. (2022) Crescent-shaped meta-substituted benzene derivatives as a new class of non-nucleoside ribonuclease A inhibitors., 71 [PMID:35944385] [10.1016/j.bmc.2022.116888] |
Source
Source(1):