| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2206660
Max Phase: Preclinical
Molecular Formula: C12H15N5O6
Molecular Weight: 325.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)c(=O)[nH]1
Standard InChI: InChI=1S/C12H15N5O6/c18-5-7-9(20)10(21)11(23-7)17-4-6(14-15-17)3-16-2-1-8(19)13-12(16)22/h1-2,4,7,9-11,18,20-21H,3,5H2,(H,13,19,22)/t7-,9-,10-,11-/m1/s1
Standard InChI Key: HUSMKQOXUIOPRU-QCNRFFRDSA-N
Associated Targets(non-human)
Ribonuclease pancreatic 177 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: 325.28 | Molecular Weight (Monoisotopic): 325.1022 | AlogP: -3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.49 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: -2.56 | CX LogD: -2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.08 |
References
| 1. Parmenopoulou V, Chatzileontiadou DS, Manta S, Bougiatioti S, Maragozidis P, Gkaragkouni DN, Kaffesaki E, Kantsadi AL, Skamnaki VT, Zographos SE, Zounpoulakis P, Balatsos NA, Komiotis D, Leonidas DD.. (2012) Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation., 20 (24): [PMID:23122937] [10.1016/j.bmc.2012.09.067] |
Source
Source(1):