| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205517
Max Phase: Preclinical
Molecular Formula: C13H12N6O4
Molecular Weight: 316.28
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-n2cc(CO)nn2)cc(-n2cc(CO)nn2)c1
Standard InChI: InChI=1S/C13H12N6O4/c20-6-9-4-18(16-14-9)11-1-8(13(22)23)2-12(3-11)19-5-10(7-21)15-17-19/h1-5,20-21H,6-7H2,(H,22,23)
Standard InChI Key: CXHMHOMEELOFAT-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: 316.28 | Molecular Weight (Monoisotopic): 316.0920 | AlogP: -0.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 139.18 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.78 | CX Basic pKa: | CX LogP: -0.33 | CX LogD: -3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.87 |
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):