| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414519
Max Phase: Preclinical
Molecular Formula: C12H17N3O6
Molecular Weight: 299.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](NCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H17N3O6/c1-6-4-15(12(20)14-11(6)19)9-2-7(8(5-16)21-9)13-3-10(17)18/h4,7-9,13,16H,2-3,5H2,1H3,(H,17,18)(H,14,19,20)/t7-,8+,9+/m0/s1
Standard InChI Key: XBUOKLNCXLKCOD-DJLDLDEBSA-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: 299.28 | Molecular Weight (Monoisotopic): 299.1117 | AlogP: -1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.65 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.45 | CX Basic pKa: 9.12 | CX LogP: -3.79 | CX LogD: -3.79 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: 0.59 |
References
| 1. Datta D, Samanta A, Dasgupta S, Pathak T.. (2013) 3'-Oxo-, amino-, thio- and sulfone-acetic acid modified thymidines: effect of increased acidity on ribonuclease A inhibition., 21 (15): [PMID:23803221] [10.1016/j.bmc.2013.05.047] |
Source
Source(1):