| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414523
Max Phase: Preclinical
Molecular Formula: C14H18N2O7S2
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](SCC(=O)O)[C@@H](CSCC(=O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C14H18N2O7S2/c1-7-3-16(14(22)15-13(7)21)10-2-9(25-6-12(19)20)8(23-10)4-24-5-11(17)18/h3,8-10H,2,4-6H2,1H3,(H,17,18)(H,19,20)(H,15,21,22)/t8-,9+,10-/m1/s1
Standard InChI Key: SWDISIJKHWWPKD-KXUCPTDWSA-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: 390.44 | Molecular Weight (Monoisotopic): 390.0555 | AlogP: 0.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 138.69 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 0.15 | CX LogD: -6.35 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 0.06 |
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):