| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414520
Max Phase: Preclinical
Molecular Formula: C12H16N2O6S
Molecular Weight: 316.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](SCC(=O)O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C12H16N2O6S/c1-6-3-14(12(19)13-11(6)18)9-2-8(7(4-15)20-9)21-5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9-/m1/s1
Standard InChI Key: VBKNIYMHUPZONE-HRDYMLBCSA-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: 316.34 | Molecular Weight (Monoisotopic): 316.0729 | AlogP: -0.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.62 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: -0.50 | CX LogD: -3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 0.37 |
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):