| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA469949
Max Phase: Preclinical
Molecular Formula: C15H21N3O7
Molecular Weight: 355.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCN([C@H]2[C@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)CC1
Standard InChI: InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1
Standard InChI Key: IBEGWFLXVPJKRI-FOUMNBMASA-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: 355.35 | Molecular Weight (Monoisotopic): 355.1380 | AlogP: -2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.09 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 7.97 | CX LogP: -4.35 | CX LogD: -4.43 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 0.74 |
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):