| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA408119
Max Phase: Preclinical
Molecular Formula: C10H15N2O8P
Molecular Weight: 322.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Standard InChI Key: XXYIANZGUOSQHY-XLPZGREQSA-N
Associated Targets(Human)
Ribonuclease pancreatic 45 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: 322.21 | Molecular Weight (Monoisotopic): 322.0566 | AlogP: -1.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.08 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.09 | CX Basic pKa: | CX LogP: -1.24 | CX LogD: -4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 0.88 |
References
| 1. Ghosh KS, Debnath J, Dutta P, Sahoo BK, Dasgupta S.. (2008) Exploring the potential of 3'-O-carboxy esters of thymidine as inhibitors of ribonuclease A and angiogenin., 16 (6): [PMID:18226913] [10.1016/j.bmc.2008.01.003] |
Source
Source(1):