| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA471836
Max Phase: Preclinical
Molecular Formula: C17H25N3O7
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN([C@H]2[C@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)CC1
Standard InChI: InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)13-11(9-21)27-15(14(13)23)20-8-5-12(22)18-17(20)25/h5,8,10-11,13-15,21,23H,2-4,6-7,9H2,1H3,(H,18,22,25)/t11-,13-,14+,15-/m1/s1
Standard InChI Key: KPIYJVNMUBHXLH-REBRKWNGSA-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: 383.40 | Molecular Weight (Monoisotopic): 383.1693 | AlogP: -1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.09 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 7.04 | CX LogP: -1.13 | CX LogD: -1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: 0.53 |
References
| 1. Ghosh KS, Debnath J, Pathak T, Dasgupta S.. (2008) Using proton nuclear magnetic resonance to study the mode of ribonuclease A inhibition by competitive and noncompetitive inhibitors., 18 (20): [PMID:18812256] [10.1016/j.bmcl.2008.09.014] |
Source
Source(1):