| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202014
Max Phase: Preclinical
Molecular Formula: C20H24N2O6
Molecular Weight: 388.42
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCN(C(=O)c2cccc(C(=O)N3CCC(C(=O)O)CC3)c2)CC1
Standard InChI: InChI=1S/C20H24N2O6/c23-17(21-8-4-13(5-9-21)19(25)26)15-2-1-3-16(12-15)18(24)22-10-6-14(7-11-22)20(27)28/h1-3,12-14H,4-11H2,(H,25,26)(H,27,28)
Standard InChI Key: RLPCMSUEMFHZFI-UHFFFAOYSA-N
Associated Targets(non-human)
Ribonuclease pancreatic 177 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.42 | Molecular Weight (Monoisotopic): 388.1634 | AlogP: 1.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: -5.80 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -0.69 |
References
| 1. Das A, Dasgupta S, Pathak T.. (2022) Crescent-shaped meta-substituted benzene derivatives as a new class of non-nucleoside ribonuclease A inhibitors., 71 [PMID:35944385] [10.1016/j.bmc.2022.116888] |
Source
Source(1):